vernolate_CONF160_octanol

Title:	vernolate_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365610
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF160_octanol
S	-1.148170	-1.112650	-0.849407
O	-0.957663	1.517679	-0.717622
N	1.019363	0.417954	-0.670085
C	1.757804	-0.832591	-0.583010
C	1.756766	1.673720	-0.574737
C	1.927493	-1.367623	0.834114
C	1.815336	2.278421	0.823441
C	-0.323113	0.477452	-0.723324
C	2.603744	-2.728831	0.836494
C	2.565291	3.601397	0.816097
C	-2.881262	-0.583466	-0.773541
C	-3.393153	-0.327707	0.634969
C	-3.434595	-1.575505	1.500468
H	2.737020	-0.662546	-1.034037
H	1.280842	-1.586763	-1.214391
H	1.320994	2.394386	-1.269684
H	2.769105	1.476745	-0.931288
H	2.516557	-0.661203	1.423481
H	0.949490	-1.439365	1.316424
H	0.803304	2.432427	1.203740
H	2.304977	1.581473	1.507507
H	2.746174	-3.095741	1.853412
H	2.008159	-3.470534	0.300543
H	3.586765	-2.690333	0.362552
H	2.082247	4.330132	0.162005
H	2.607752	4.036273	1.815119
H	3.593273	3.478646	0.468790
H	-3.435674	-1.401453	-1.239029
H	-3.007797	0.287781	-1.415000
H	-2.789179	0.445680	1.113501
H	-4.401807	0.086045	0.544492
H	-2.442392	-2.009869	1.632033
H	-3.825605	-1.350995	2.493473
H	-4.075867	-2.341513	1.060373

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	C11	1.813670
S1	C8	1.795840
O2	C8	1.218507
N3	C8	1.344848
N3	C4	1.454902
N3	C5	1.459384
C4	C6	1.524236
C4	H14	1.091423
C4	H15	1.093119
C5	H16	1.091883
C5	H17	1.091219
C5	C7	1.524466
C6	C9	1.519937
C6	H18	1.092419
C6	H19	1.092822
C7	C10	1.520773
C7	H21	1.092443
C7	H20	1.092041
C9	H22	1.090427
C9	H23	1.091828
C9	H24	1.091986
C10	H26	1.090397
C10	H25	1.091889
C10	H27	1.091988
C11	H29	1.089290
C11	C12	1.520311
C11	H28	1.092316
C12	H31	1.093965
C12	H30	1.091744
C12	C13	1.519146
C13	H32	1.091077
C13	H33	1.090574
C13	H34	1.091642

Solvation input


CPCM Dielectric	-0.01583659Eh
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	-921.99384449	Eh
Nuclear Repulsion	977.03230140	Eh
Electronic Energy	-1899.02614589	Eh
One Electron Energy	-3200.01871300	Eh
Two Electron Energy	1300.99256711	Eh
Potential Energy	-1840.74171739	Eh
Kinetic Energy	918.74787290	Eh
Virial Ratio	2.00353304
Dispersion correction	-0.013624721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06545	-6.01423	1.05121
y	-0.25770	-0.48836	-0.74606
z	9.95700	-9.64194	0.31506
μ [Debye]			3.37296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99384449	Eh
Final Single Point Energy	-922.00746921
CPCM Dielectric	-0.01583659	Eh
Nuclear Repulsion	977.0323014	Eh
Dispersion correction	-0.013624721	Eh

Report data

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