esprocarb_CONF9_octanol

Title:	esprocarb_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368003
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF9_octanol
S	-0.494038	1.919712	0.057898
O	0.399033	0.098733	1.733142
N	1.779900	0.539772	-0.016707
C	2.736799	-0.501103	0.389506
C	2.636867	-1.737713	-0.525626
C	4.147439	0.066022	0.484851
C	3.511233	-2.869734	0.007986
C	1.198297	-2.222267	-0.676813
C	2.028839	1.260093	-1.259458
C	0.657426	0.700213	0.706028
C	2.585728	2.662863	-1.074356
C	-1.978834	1.519559	1.030699
C	-2.754107	0.375593	0.449614
C	-2.637898	-0.913679	0.962175
C	-3.600942	0.590622	-0.636470
C	-3.345102	-1.965639	0.394001
C	-4.310284	-0.457530	-1.202180
C	-4.181098	-1.742278	-0.690293
H	2.441875	-0.812531	1.391515
H	3.012654	-1.467825	-1.519917
H	4.569781	0.310796	-0.491758
H	4.164551	0.964510	1.102207
H	4.813672	-0.656126	0.955410
H	3.235004	-3.131813	1.032611
H	3.389950	-3.766353	-0.601910
H	4.572530	-2.621414	0.002201
H	1.162493	-3.108870	-1.312635
H	0.765015	-2.495889	0.287890
H	0.547846	-1.475806	-1.135326
H	2.731151	0.669556	-1.846765
H	1.113109	1.293037	-1.853768
H	3.555717	2.649295	-0.578368
H	2.717719	3.133155	-2.049661
H	1.920063	3.299524	-0.491490
H	-2.567431	2.438109	1.008910
H	-1.689597	1.344288	2.065384
H	-1.996341	-1.100354	1.813126
H	-3.707403	1.589793	-1.042910
H	-3.243578	-2.962224	0.804495
H	-4.967230	-0.271226	-2.042101
H	-4.734006	-2.562222	-1.130580

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.798088
S1	C12	1.819638
O2	C10	1.217994
N3	C9	1.457828
N3	C4	1.471083
N3	C10	1.344632
C4	C6	1.523360
C4	H19	1.089949
C4	C5	1.541641
C5	C7	1.526673
C5	H20	1.096663
C5	C8	1.525495
C6	H22	1.090276
C6	H21	1.091811
C6	H23	1.089399
C7	H24	1.093089
C7	H26	1.089976
C7	H25	1.091150
C8	H27	1.091612
C8	H28	1.092362
C8	H29	1.091112
C9	C11	1.520576
C9	H30	1.089452
C9	H31	1.092177
C11	H32	1.089526
C11	H33	1.090787
C11	H34	1.090037
C12	C13	1.499122
C12	H36	1.088555
C12	H35	1.091172
C13	C15	1.393896
C13	C14	1.392281
C14	H37	1.081924
C14	C16	1.389093
C15	H38	1.083914
C15	C17	1.386296
C16	H39	1.082587
C16	C18	1.387254
C17	C18	1.388991
C17	H40	1.082476
C18	H41	1.082529

Solvation input


CPCM Dielectric	-0.01943903Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.73852929	Eh
Nuclear Repulsion	1512.95317383	Eh
Electronic Energy	-2626.69170312	Eh
One Electron Energy	-4526.53657163	Eh
Two Electron Energy	1899.84486851	Eh
Potential Energy	-2223.38484078	Eh
Kinetic Energy	1109.64631149	Eh
Virial Ratio	2.00368786
Dispersion correction	-0.020461444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.67182	-19.83107	0.84076
y	-8.16996	8.30278	0.13283
z	-5.58394	4.33816	-1.24578
μ [Debye]			3.83506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73852929	Eh
Final Single Point Energy	-1113.75899074
CPCM Dielectric	-0.01943903	Eh
Nuclear Repulsion	1512.95317383	Eh
Dispersion correction	-0.020461444	Eh

Report data

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