esprocarb_CONF56_octanol

Title:	esprocarb_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368029
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_CONF56_octanol
S	-0.457899	1.750449	0.447363
O	0.438947	-0.407351	1.671084
N	1.871047	0.514812	0.165220
C	2.952233	-0.424975	0.504167
C	3.215007	-1.423277	-0.634392
C	4.200704	0.333871	0.947312
C	4.346958	-2.379691	-0.268361
C	1.962590	-2.221411	-0.981338
C	2.105613	1.499532	-0.885780
C	0.707914	0.437569	0.835232
C	1.497561	1.153325	-2.236536
C	-1.923572	1.220026	1.385435
C	-2.868757	0.388352	0.571082
C	-2.662324	-0.978419	0.391959
C	-3.972733	0.983118	-0.033803
C	-3.539592	-1.728849	-0.376918
C	-4.851789	0.233319	-0.803349
C	-4.636725	-1.125989	-0.978887
H	2.598248	-0.995960	1.362605
H	3.532182	-0.861206	-1.521089
H	4.874934	-0.330816	1.485803
H	4.762269	0.755751	0.111943
H	3.938656	1.145629	1.626878
H	5.304048	-1.872064	-0.148832
H	4.131462	-2.911364	0.662064
H	4.478165	-3.130483	-1.049327
H	2.157819	-2.893475	-1.818847
H	1.642823	-2.835884	-0.136536
H	1.122124	-1.588527	-1.266762
H	1.759531	2.481790	-0.555112
H	3.182915	1.607230	-0.997381
H	0.420357	1.003709	-2.178396
H	1.679390	1.973653	-2.932284
H	1.944540	0.256010	-2.662771
H	-2.402557	2.148680	1.696337
H	-1.591961	0.708413	2.286737
H	-1.813007	-1.462132	0.856811
H	-4.149269	2.044117	0.100342
H	-3.366774	-2.790088	-0.504069
H	-5.706852	0.712775	-1.262741
H	-5.321457	-1.713578	-1.576942

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	1.798115
S1	C12	1.819210
O2	C10	1.218557
N3	C9	1.459211
N3	C4	1.472090
N3	C10	1.344530
C4	H19	1.090067
C4	C5	1.536871
C4	C6	1.526730
C5	C7	1.526440
C5	H20	1.096702
C5	C8	1.525103
C6	H21	1.089205
C6	H22	1.091412
C6	H23	1.090610
C7	H25	1.093072
C7	H24	1.089951
C7	H26	1.091243
C8	H28	1.092483
C8	H27	1.091424
C8	H29	1.090134
C9	H30	1.092678
C9	H31	1.088409
C9	C11	1.521226
C11	H32	1.089098
C11	H33	1.090901
C11	H34	1.089330
C12	H36	1.088145
C12	H35	1.090177
C12	C13	1.499409
C13	C14	1.393830
C13	C15	1.392263
C14	C16	1.387053
C14	H37	1.082315
C15	H38	1.083918
C15	C17	1.388214
C16	C18	1.389067
C16	H39	1.082710
C17	C18	1.387366
C17	H40	1.082613
C18	H41	1.082492

Solvation input


CPCM Dielectric	-0.01917687Eh
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	-1113.73793602	Eh
Nuclear Repulsion	1499.03642080	Eh
Electronic Energy	-2612.77435682	Eh
One Electron Energy	-4498.53876705	Eh
Two Electron Energy	1885.76441023	Eh
Potential Energy	-2223.38604262	Eh
Kinetic Energy	1109.64810660	Eh
Virial Ratio	2.00368570
Dispersion correction	-0.020078546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75260	-20.80643	0.94617
y	-8.05296	8.61635	0.56339
z	-8.22185	7.20027	-1.02158
μ [Debye]			3.81801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73793602	Eh
Final Single Point Energy	-1113.75801457
CPCM Dielectric	-0.01917687	Eh
Nuclear Repulsion	1499.0364208	Eh
Dispersion correction	-0.020078546	Eh

Report data

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