esprocarb_CONF54_octanol

Title:	esprocarb_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368031
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_CONF54_octanol
S	-0.453723	1.782234	0.468812
O	0.436562	-0.377147	1.693705
N	1.858216	0.519430	0.162816
C	2.936384	-0.424751	0.499203
C	3.172255	-1.443824	-0.627071
C	4.198693	0.329321	0.909687
C	4.302730	-2.402916	-0.263751
C	1.908296	-2.237278	-0.940773
C	2.084477	1.485744	-0.907066
C	0.703044	0.458670	0.847976
C	1.451027	1.123216	-2.241553
C	-1.926311	1.244263	1.391926
C	-2.849385	0.396484	0.569050
C	-2.647781	-0.976223	0.436731
C	-3.925223	0.981867	-0.093471
C	-3.501046	-1.741827	-0.344462
C	-4.780127	0.216996	-0.874992
C	-4.569541	-1.148423	-1.004183
H	2.591129	-0.978489	1.372342
H	3.479138	-0.899118	-1.528069
H	3.955171	1.156474	1.577509
H	4.874106	-0.332051	1.450790
H	4.752213	0.729741	0.058509
H	5.265770	-1.901100	-0.170446
H	4.099731	-2.916083	0.679787
H	4.414001	-3.168806	-1.033096
H	1.597290	-2.835392	-0.081049
H	1.068155	-1.602479	-1.223059
H	2.084603	-2.924440	-1.770181
H	1.753430	2.476554	-0.586735
H	3.160779	1.581419	-1.037954
H	1.880474	0.213216	-2.658888
H	0.373246	0.987434	-2.163229
H	1.630885	1.928903	-2.954748
H	-2.418579	2.171136	1.687557
H	-1.603301	0.743899	2.302659
H	-1.820795	-1.452359	0.947278
H	-4.097873	2.047503	0.004142
H	-3.331901	-2.807369	-0.435476
H	-5.613158	0.689175	-1.380138
H	-5.235416	-1.747599	-1.611980

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	1.798248
S1	C12	1.819359
O2	C10	1.218548
N3	C9	1.459316
N3	C4	1.472101
N3	C10	1.344455
C4	H19	1.090045
C4	C5	1.537088
C4	C6	1.526612
C5	C7	1.526379
C5	H20	1.096667
C5	C8	1.524982
C6	H22	1.089214
C6	H23	1.091432
C6	H21	1.090629
C7	H25	1.093075
C7	H24	1.089941
C7	H26	1.091266
C8	H27	1.092516
C8	H29	1.091418
C8	H28	1.090180
C9	H30	1.092661
C9	H31	1.088444
C9	C11	1.521033
C11	H33	1.089120
C11	H34	1.090930
C11	H32	1.089355
C12	H36	1.088179
C12	H35	1.090330
C12	C13	1.499306
C13	C14	1.393728
C13	C15	1.392492
C14	C16	1.387254
C14	H37	1.082252
C15	H38	1.083936
C15	C17	1.388043
C16	C18	1.388899
C16	H39	1.082716
C17	C18	1.387590
C17	H40	1.082620
C18	H41	1.082506

Solvation input


CPCM Dielectric	-0.01918768Eh
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	-1113.73793855	Eh
Nuclear Repulsion	1501.60914580	Eh
Electronic Energy	-2615.34708435	Eh
One Electron Energy	-4503.69740045	Eh
Two Electron Energy	1888.35031610	Eh
Potential Energy	-2223.38561996	Eh
Kinetic Energy	1109.64768141	Eh
Virial Ratio	2.00368609
Dispersion correction	-0.020170625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.46267	-20.53203	0.93064
y	-8.32812	8.86207	0.53396
z	-8.34182	7.28420	-1.05761
μ [Debye]			3.82939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73793855	Eh
Final Single Point Energy	-1113.75810917
CPCM Dielectric	-0.01918768	Eh
Nuclear Repulsion	1501.6091458	Eh
Dispersion correction	-0.020170625	Eh

Report data

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