Isocycloseram_CONF9_octanol

Title:	Isocycloseram_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348317
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_CONF9_octanol
Cl	-6.838795	-1.866254	-1.041456
Cl	-5.950702	0.833523	3.478984
F	-3.702985	3.719577	-0.242991
F	-2.283418	3.503873	-1.846528
F	-4.302274	2.800968	-2.094146
F	-7.262791	-1.047192	1.709810
O	-2.469773	0.804575	-1.843413
O	8.811987	-1.474284	-0.566273
O	6.303474	-3.834076	-0.568752
O	5.511308	0.659857	1.387966
N	-1.143707	0.476029	-1.757816
N	5.335898	-1.253279	0.223133
N	8.205080	-2.645065	-0.995958
C	-2.891095	1.530516	-0.685878
C	-1.644784	1.594786	0.207999
C	-0.653965	0.889680	-0.661195
C	-4.081245	0.841088	-0.048840
C	-3.300412	2.907206	-1.221493
C	0.745518	0.648310	-0.313328
C	6.711240	-1.620491	0.407963
C	-4.429305	1.136467	1.264107
C	-4.832088	-0.074799	-0.774687
C	7.734392	-0.636699	-0.145177
C	1.197099	0.900992	0.978933
C	3.394110	0.141056	0.409693
C	2.513240	0.660218	1.366102
C	1.640778	0.147099	-1.256612
C	7.019950	-2.858334	-0.423701
C	2.946120	-0.103736	-0.889358
C	4.830445	-0.116856	0.733223
C	-5.906222	-0.710759	-0.175530
C	-5.507087	0.499533	1.852642
C	9.046842	-3.556933	-1.722860
C	-6.242506	-0.427199	1.135475
C	2.912971	0.947402	2.784060
C	10.161314	-4.153331	-0.880953
H	-1.785655	1.063137	1.149998
H	-1.318013	2.605028	0.459274
H	6.923271	-1.852586	1.459492
H	-3.860782	1.846478	1.850547
H	-4.585426	-0.316695	-1.798765
H	7.322475	-0.086212	-0.997966
H	8.138366	0.057885	0.586013
H	0.510108	1.286143	1.722922
H	1.323173	-0.042412	-2.273003
H	4.719900	-1.935434	-0.195686
H	3.633295	-0.476360	-1.638345
H	8.389143	-4.338853	-2.100899
H	9.449292	-3.031227	-2.590561
H	2.028755	1.075651	3.407525
H	3.509039	0.144921	3.217489
H	3.500199	1.863444	2.857245
H	9.761373	-4.702131	-0.028155
H	10.846446	-3.390596	-0.511852
H	10.739135	-4.849880	-1.488370

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	1.718921
Cl2	C32	1.718526
F3	C18	1.333971
F4	C18	1.334525
F5	C18	1.332868
F6	C34	1.324852
O7	N11	1.368839
O7	C14	1.429822
O8	C23	1.428314
O8	N13	1.386973
O9	C28	1.219201
O10	C30	1.222925
N11	C16	1.270249
N12	C30	1.344296
N12	C20	1.435469
N12	H46	1.010049
N13	C33	1.438212
N13	C28	1.333227
C14	C17	1.515779
C14	C15	1.535069
C14	C18	1.532873
C15	H38	1.091104
C15	H37	1.090806
C15	C16	1.494789
C16	C19	1.462130
C17	C21	1.390045
C17	C22	1.389053
C19	C27	1.393732
C19	C24	1.392017
C20	C28	1.522899
C20	H39	1.097515
C20	C23	1.523368
C21	H40	1.082241
C21	C32	1.383355
C22	C31	1.384629
C22	H41	1.080783
C23	H43	1.086407
C23	H42	1.095427
C24	H44	1.083429
C24	C26	1.392874
C25	C29	1.395762
C25	C26	1.400064
C25	C30	1.494740
C26	C35	1.500955
C27	H45	1.081591
C27	C29	1.379026
C29	H47	1.082608
C31	C34	1.382833
C32	C34	1.383475
C33	H49	1.091438
C33	H48	1.089440
C33	C36	1.518732
C35	H50	1.089493
C35	H51	1.089557
C35	H52	1.090562
C36	H55	1.089960
C36	H54	1.089682
C36	H53	1.090137

Solvation input


CPCM Dielectric	-0.04543676Eh
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	-2673.00694588	Eh
Nuclear Repulsion	4071.20066480	Eh
Electronic Energy	-6744.20761068	Eh
One Electron Energy	-11772.28516272	Eh
Two Electron Energy	5028.07755204	Eh
Potential Energy	-5337.88888798	Eh
Kinetic Energy	2664.88194210	Eh
Virial Ratio	2.00304892
Dispersion correction	-0.028727731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	107.82085	-105.83280	1.98805
y	-20.99319	21.17653	0.18334
z	1.77520	-1.11044	0.66476
μ [Debye]			5.34857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00694588	Eh
Final Single Point Energy	-2673.03567361
CPCM Dielectric	-0.04543676	Eh
Nuclear Repulsion	4071.2006648	Eh
Dispersion correction	-0.028727731	Eh

Report data

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