Isocycloseram_CONF3_octanol

Title:	Isocycloseram_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348345
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_CONF3_octanol
Cl	-6.312387	-1.367087	2.353067
Cl	-7.239170	0.082782	-2.699941
F	-3.521771	2.930694	1.501015
F	-1.905600	3.622524	0.254356
F	-3.917031	3.612727	-0.502768
F	-7.774593	-1.164834	-0.141423
O	-2.415832	1.680899	-1.629754
O	8.692094	-2.001880	-0.796936
O	7.199957	-0.411570	1.880177
O	5.088024	-1.948803	0.247753
N	-1.092195	1.353952	-1.758390
N	5.736657	0.024884	-0.624757
N	8.478817	-1.754638	0.553124
C	-2.847908	1.512480	-0.277619
C	-1.673121	0.813325	0.417422
C	-0.641723	0.893692	-0.663265
C	-4.163925	0.765951	-0.250459
C	-3.051882	2.937084	0.252787
C	0.749612	0.463505	-0.541002
C	7.136866	-0.271949	-0.575641
C	-4.988473	0.769236	-1.368984
C	-4.568380	0.112056	0.907301
C	7.615681	-1.382198	-1.505372
C	1.231388	-0.007602	0.677084
C	3.396279	-0.358443	-0.272719
C	2.548129	-0.430197	0.836193
C	1.613337	0.529230	-1.634105
C	7.577087	-0.800163	0.789183
C	2.925061	0.127412	-1.491085
C	4.805053	-0.840543	-0.183051
C	-5.787521	-0.542610	0.939538
C	-6.204047	0.108663	-1.328196
C	8.962334	-2.770661	1.450323
C	-6.606295	-0.541398	-0.175663
C	3.008246	-0.920291	2.177765
C	8.150526	-4.052253	1.376066
H	-1.892135	-0.229937	0.654065
H	-1.354830	1.288880	1.345643
H	7.672804	0.659997	-0.770463
H	-4.698578	1.270723	-2.281417
H	-3.942631	0.094479	1.790180
H	6.827397	-2.109291	-1.714476
H	8.016000	-1.012614	-2.447614
H	0.574916	-0.048389	1.538026
H	1.264821	0.892583	-2.591291
H	5.460450	0.960047	-0.879265
H	3.585544	0.174550	-2.347998
H	10.015414	-2.955998	1.231422
H	8.920124	-2.341339	2.450737
H	3.992473	-0.534116	2.444097
H	2.311094	-0.610862	2.955281
H	3.068279	-2.008898	2.206822
H	8.187860	-4.497714	0.381964
H	7.106688	-3.871817	1.634132
H	8.550838	-4.781247	2.080995

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	1.718520
Cl2	C32	1.718672
F3	C18	1.333758
F4	C18	1.335587
F5	C18	1.332606
F6	C34	1.324675
O7	N11	1.369473
O7	C14	1.429449
O8	N13	1.388984
O8	C23	1.429878
O9	C28	1.217990
O10	C30	1.222254
N11	C16	1.270458
N12	C20	1.432169
N12	H46	1.007767
N12	C30	1.346088
N13	C33	1.439117
N13	C28	1.334115
C14	C17	1.513256
C14	C18	1.533764
C14	C15	1.533631
C15	H38	1.090438
C15	C16	1.496036
C15	H37	1.091954
C16	C19	1.461445
C17	C21	1.389600
C17	C22	1.389810
C19	C27	1.394710
C19	C24	1.392043
C20	H39	1.092570
C20	C28	1.528250
C20	C23	1.525227
C21	H40	1.080769
C21	C32	1.384067
C22	H41	1.082287
C22	C31	1.384172
C23	H43	1.088424
C23	H42	1.092603
C24	H44	1.083439
C24	C26	1.392016
C25	C30	1.491679
C25	C26	1.397924
C25	C29	1.393742
C26	C35	1.500572
C27	H45	1.081524
C27	C29	1.379323
C29	H47	1.082940
C31	C34	1.383498
C32	C34	1.383009
C33	H48	1.091442
C33	H49	1.089462
C33	C36	1.518889
C35	H51	1.089173
C35	H50	1.090306
C35	H52	1.090648
C36	H55	1.090232
C36	H54	1.090299
C36	H53	1.089985

Solvation input


CPCM Dielectric	-0.05315464Eh
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	-2673.00592477	Eh
Nuclear Repulsion	4117.38250676	Eh
Electronic Energy	-6790.38843153	Eh
One Electron Energy	-11865.85368242	Eh
Two Electron Energy	5075.46525089	Eh
Potential Energy	-5337.90574653	Eh
Kinetic Energy	2664.89982176	Eh
Virial Ratio	2.00304180
Dispersion correction	-0.030189381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	103.93213	-102.11210	1.82003
y	-25.33032	25.46952	0.13921
z	7.03026	-7.46309	-0.43283
μ [Debye]			4.76833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00592477	Eh
Final Single Point Energy	-2673.03611415
CPCM Dielectric	-0.05315464	Eh
Nuclear Repulsion	4117.38250676	Eh
Dispersion correction	-0.030189381	Eh

Report data

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