esprocarb_CONF82_octanol

Title:	esprocarb_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368007
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_CONF82_octanol
S	-0.459162	1.888512	0.238750
O	0.557724	0.307779	-1.616994
N	1.908011	0.684077	0.165972
C	2.982270	-0.206889	-0.311205
C	2.538136	-1.654266	-0.593823
C	3.737987	0.440878	-1.466667
C	3.765148	-2.538361	-0.808756
C	1.688998	-2.227555	0.535101
C	2.181695	1.432441	1.387126
C	0.778440	0.829788	-0.538862
C	1.815941	0.684556	2.655895
C	-1.894702	1.588293	-0.838023
C	-2.751706	0.457815	-0.353458
C	-2.431270	-0.868307	-0.641141
C	-3.882348	0.721540	0.415000
C	-3.221750	-1.903708	-0.164626
C	-4.675976	-0.313929	0.890656
C	-4.346447	-1.630969	0.603797
H	3.668254	-0.267909	0.538777
H	1.952070	-1.677711	-1.514439
H	3.154208	0.441623	-2.387151
H	3.992739	1.474274	-1.225837
H	4.673920	-0.080023	-1.664773
H	4.444631	-2.499772	0.046812
H	3.463270	-3.579151	-0.937930
H	4.332739	-2.261706	-1.697620
H	0.769677	-1.666329	0.707493
H	1.396464	-3.253532	0.304470
H	2.244312	-2.252086	1.476299
H	3.245826	1.674249	1.386918
H	1.677192	2.399351	1.355011
H	0.755187	0.434230	2.678650
H	2.387509	-0.238740	2.753534
H	2.034104	1.302728	3.527562
H	-1.538734	1.434507	-1.855145
H	-2.451220	2.525135	-0.827669
H	-1.560857	-1.094593	-1.242993
H	-4.146116	1.748038	0.642943
H	-2.958899	-2.928121	-0.396937
H	-5.552516	-0.089800	1.485376
H	-4.963002	-2.440407	0.973242

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	1.804781
S1	C12	1.819436
O2	C10	1.218022
N3	C4	1.474975
N3	C9	1.458139
N3	C10	1.339385
C4	C6	1.525058
C4	C5	1.540139
C4	H19	1.093968
C5	H20	1.091585
C5	C7	1.527540
C5	C8	1.524521
C6	H22	1.091240
C6	H21	1.089995
C6	H23	1.089291
C7	H24	1.093244
C7	H25	1.091357
C7	H26	1.090310
C8	H29	1.093082
C8	H28	1.091511
C8	H27	1.090800
C9	H31	1.091086
C9	H30	1.091259
C9	C11	1.517525
C11	H34	1.090658
C11	H33	1.090275
C11	H32	1.090128
C12	C13	1.499080
C12	H35	1.088531
C12	H36	1.089721
C13	C15	1.392275
C13	C14	1.394288
C14	H37	1.082151
C14	C16	1.387076
C15	H38	1.084080
C15	C17	1.388629
C16	C18	1.389174
C16	H39	1.082812
C17	C18	1.387614
C17	H40	1.082704
C18	H41	1.082506

Solvation input


CPCM Dielectric	-0.01879737Eh
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	-1113.73667644	Eh
Nuclear Repulsion	1512.97499487	Eh
Electronic Energy	-2626.71167131	Eh
One Electron Energy	-4526.55145261	Eh
Two Electron Energy	1899.83978130	Eh
Potential Energy	-2223.38016812	Eh
Kinetic Energy	1109.64349168	Eh
Virial Ratio	2.00368874
Dispersion correction	-0.020728966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.95730	-19.06294	0.89436
y	-10.41051	10.57495	0.16444
z	4.04236	-2.92420	1.11817
μ [Debye]			3.66338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73667644	Eh
Final Single Point Energy	-1113.75740541
CPCM Dielectric	-0.01879737	Eh
Nuclear Repulsion	1512.97499487	Eh
Dispersion correction	-0.020728966	Eh

Report data

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