Isocycloseram_CONF83_octanol

Title:	Isocycloseram_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348320
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H19Cl2F4N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Isocycloseram_CONF83_octanol
Cl	-7.206961	-0.252504	-2.391696
Cl	-5.961769	-1.236324	2.704196
F	-3.472464	3.190850	1.491655
F	-2.080276	3.932597	0.023779
F	-4.158127	3.695747	-0.484436
F	-7.520523	-1.362060	0.260951
O	-2.503846	1.840760	-1.646557
O	8.771072	-1.635201	0.214799
O	5.929295	-2.748892	1.822640
O	5.132862	-1.661752	-1.017254
N	-1.183583	1.522433	-1.833432
N	5.530378	-0.114026	0.572456
N	7.921500	-2.617175	0.713412
C	-2.865410	1.720110	-0.268836
C	-1.618319	1.140511	0.409317
C	-0.661144	1.144923	-0.738691
C	-4.116523	0.878495	-0.134516
C	-3.149400	3.152746	0.197125
C	0.732816	0.713952	-0.652986
C	6.811483	-0.627038	0.953164
C	-4.421383	0.285463	1.084565
C	-4.975719	0.724145	-1.215301
C	7.931844	-0.517185	-0.075395
C	1.539022	0.648311	-1.791629
C	3.375267	-0.149790	-0.482817
C	2.853412	0.210232	-1.734220
C	1.268791	0.353038	0.578129
C	6.795548	-2.126456	1.235187
C	2.586085	-0.066247	0.657282
C	4.754476	-0.708945	-0.352772
C	-6.124738	-0.034642	-1.074291
C	-5.570776	-0.473624	1.214773
C	8.511526	-3.917569	0.871794
C	-6.422010	-0.633052	0.136284
C	3.668758	0.145302	-2.991992
C	9.654407	-3.945247	1.870927
H	-1.775664	0.122060	0.768776
H	-1.255657	1.723104	1.257000
H	7.096370	-0.127586	1.883043
H	-3.768021	0.392392	1.940392
H	-4.763076	1.176339	-2.173713
H	7.553565	-0.575152	-1.099075
H	8.538253	0.379473	0.033901
H	1.129649	0.938448	-2.751470
H	0.673373	0.391938	1.480550
H	5.181019	0.694476	1.062352
H	2.989566	-0.358293	1.618842
H	7.704888	-4.575395	1.192553
H	8.841301	-4.270227	-0.107160
H	4.670709	0.553130	-2.854845
H	3.781764	-0.881205	-3.342142
H	3.188423	0.711622	-3.788736
H	9.331743	-3.594026	2.851211
H	10.497883	-3.337321	1.545211
H	10.011238	-4.969143	1.982085

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.718786
Cl2	C32	1.718420
F3	C18	1.334777
F4	C18	1.334632
F5	C18	1.333006
F6	C34	1.324283
O7	C14	1.429475
O7	N11	1.370893
O8	N13	1.390921
O8	C23	1.427752
O9	C28	1.217753
O10	C30	1.221701
N11	C16	1.270399
N12	C30	1.346105
N12	C20	1.431555
N12	H46	1.007832
N13	C33	1.436746
N13	C28	1.334475
C14	C18	1.533041
C14	C17	1.513817
C14	C15	1.533317
C15	H38	1.090644
C15	C16	1.494699
C15	H37	1.091426
C16	C19	1.461576
C17	C22	1.389294
C17	C21	1.389527
C19	C27	1.390386
C19	C24	1.396705
C20	C23	1.524864
C20	H39	1.093292
C20	C28	1.525793
C21	H40	1.082015
C21	C32	1.383572
C22	H41	1.080856
C22	C31	1.384155
C23	H43	1.087967
C23	H42	1.092875
C24	H44	1.083079
C24	C26	1.386661
C25	C29	1.389105
C25	C30	1.493915
C25	C26	1.402839
C26	C35	1.500332
C27	C29	1.384676
C27	H45	1.081850
C29	H47	1.082906
C31	C34	1.382735
C32	C34	1.383169
C33	H48	1.089168
C33	H49	1.091545
C33	C36	1.518292
C35	H50	1.090431
C35	H52	1.089147
C35	H51	1.090455
C36	H54	1.089549
C36	H55	1.089976
C36	H53	1.090149

Solvation input


CPCM Dielectric	-0.05560075Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2673.00628509	Eh
Nuclear Repulsion	4097.11761368	Eh
Electronic Energy	-6770.12389877	Eh
One Electron Energy	-11825.37295855	Eh
Two Electron Energy	5055.24905978	Eh
Potential Energy	-5337.90729767	Eh
Kinetic Energy	2664.90101257	Eh
Virial Ratio	2.00304149
Dispersion correction	-0.029326934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.04580	-106.29931	2.74650
y	-21.51401	23.03624	1.52223
z	-0.04964	1.73074	1.68110
μ [Debye]			9.05341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00628509	Eh
Final Single Point Energy	-2673.03561203
CPCM Dielectric	-0.05560075	Eh
Nuclear Repulsion	4097.11761368	Eh
Dispersion correction	-0.029326934	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License