vernolate_CONF27_octanol

Title:	vernolate_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365594
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_CONF27_octanol
S	-1.473656	0.828312	0.156218
O	-0.381924	-1.313931	1.246414
N	1.047863	0.003080	0.090516
C	2.191758	-0.826175	0.447893
C	1.305479	1.143763	-0.773021
C	2.425050	-1.980670	-0.517031
C	1.674770	2.413018	-0.017438
C	-0.164107	-0.326360	0.566763
C	3.648033	-2.794806	-0.125127
C	1.961271	3.561259	-0.971083
C	-2.894495	0.004476	0.925394
C	-3.500796	-1.114745	0.094580
C	-4.105278	-0.639657	-1.215702
H	2.064565	-1.201685	1.463723
H	3.069639	-0.176516	0.468394
H	0.445381	1.321203	-1.422624
H	2.120851	0.863440	-1.443936
H	1.541574	-2.623354	-0.536883
H	2.550921	-1.588368	-1.530187
H	0.862280	2.685227	0.660540
H	2.551876	2.221164	0.606903
H	3.818479	-3.613379	-0.825020
H	4.550517	-2.180337	-0.113152
H	3.534184	-3.232207	0.868610
H	1.092205	3.790238	-1.591052
H	2.224076	4.469685	-0.428458
H	2.791181	3.327048	-1.640719
H	-3.621782	0.806135	1.073422
H	-2.600336	-0.340876	1.915731
H	-2.751407	-1.886128	-0.092250
H	-4.277401	-1.585217	0.704979
H	-4.543989	-1.471171	-1.768553
H	-4.894684	0.095363	-1.045439
H	-3.356399	-0.178204	-1.861416

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	1.813593
S1	C8	1.793525
O2	C8	1.218469
N3	C5	1.453692
N3	C8	1.343210
N3	C4	1.457353
C4	H15	1.092315
C4	H14	1.090457
C4	C6	1.522617
C5	H17	1.092492
C5	C7	1.522593
C5	H16	1.092354
C6	C9	1.520557
C6	H19	1.093723
C6	H18	1.092688
C7	H21	1.093583
C7	C10	1.519862
C7	H20	1.092654
C9	H24	1.091693
C9	H23	1.091876
C9	H22	1.090396
C10	H26	1.090296
C10	H27	1.091796
C10	H25	1.091819
C11	H28	1.092481
C11	H29	1.089296
C11	C12	1.520036
C12	H30	1.091568
C12	C13	1.519193
C12	H31	1.094096
C13	H34	1.091194
C13	H32	1.090654
C13	H33	1.091973

Solvation input


CPCM Dielectric	-0.01600324Eh
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	-921.99536285	Eh
Nuclear Repulsion	967.43987479	Eh
Electronic Energy	-1889.43523764	Eh
One Electron Energy	-3180.82826061	Eh
Two Electron Energy	1291.39302297	Eh
Potential Energy	-1840.75049379	Eh
Kinetic Energy	918.75513094	Eh
Virial Ratio	2.00352676
Dispersion correction	-0.013059657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.86034	-6.14061	0.71973
y	-0.35079	1.15544	0.80465
z	-6.17626	5.41578	-0.76048
μ [Debye]			3.35651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99536285	Eh
Final Single Point Energy	-922.00842251
CPCM Dielectric	-0.01600324	Eh
Nuclear Repulsion	967.43987479	Eh
Dispersion correction	-0.013059657	Eh

Report data

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