vernolate_CONF143_octanol

Title:	vernolate_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365613
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_CONF143_octanol
S	-1.130426	-1.125332	-0.434789
O	-0.981535	1.502015	-0.256452
N	0.847558	0.395823	0.485160
C	1.552811	-0.853859	0.724427
C	1.549633	1.651337	0.733233
C	2.354891	-1.375226	-0.461954
C	2.181841	2.278173	-0.503478
C	-0.388041	0.459623	-0.042838
C	2.987396	-2.721037	-0.145793
C	2.874794	3.588423	-0.162904
C	-2.789486	-0.595007	-0.939152
C	-3.739828	-0.319920	0.215444
C	-4.051167	-1.545485	1.057265
H	0.841158	-1.613345	1.057838
H	2.219316	-0.690817	1.573166
H	2.323606	1.442554	1.473267
H	0.861503	2.360402	1.197483
H	1.703562	-1.466908	-1.334636
H	3.131685	-0.653717	-0.725267
H	2.903370	1.583080	-0.939033
H	1.416860	2.453334	-1.263052
H	2.229241	-3.473018	0.081978
H	3.571990	-3.090204	-0.988858
H	3.657139	-2.657410	0.714214
H	3.654633	3.446809	0.588262
H	3.346068	4.025148	-1.043988
H	2.169242	4.323434	0.229323
H	-3.161053	-1.420219	-1.550982
H	-2.692855	0.267973	-1.596878
H	-3.339127	0.478166	0.843722
H	-4.666187	0.069558	-0.217124
H	-4.758694	-1.304572	1.851683
H	-4.493614	-2.339951	0.452582
H	-3.154764	-1.948997	1.530884

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	1.813314
S1	C8	1.793556
O2	C8	1.218379
N3	C5	1.459714
N3	C8	1.345198
N3	C4	1.454763
C4	H15	1.091407
C4	C6	1.524026
C4	H14	1.092901
C5	H16	1.090997
C5	C7	1.523832
C5	H17	1.091707
C6	H19	1.092391
C6	C9	1.520272
C6	H18	1.092799
C7	C10	1.520832
C7	H20	1.092459
C7	H21	1.092168
C9	H22	1.091858
C9	H23	1.090318
C9	H24	1.091886
C10	H25	1.091995
C10	H27	1.091736
C10	H26	1.090476
C11	C12	1.520498
C11	H28	1.092416
C11	H29	1.089346
C12	H30	1.091896
C12	H31	1.094052
C12	C13	1.519080
C13	H34	1.091181
C13	H32	1.090749
C13	H33	1.092052

Solvation input


CPCM Dielectric	-0.01583784Eh
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	-921.99406676	Eh
Nuclear Repulsion	971.29048580	Eh
Electronic Energy	-1893.28455256	Eh
One Electron Energy	-3188.56025206	Eh
Two Electron Energy	1295.27569950	Eh
Potential Energy	-1840.74578816	Eh
Kinetic Energy	918.75172139	Eh
Virial Ratio	2.00352908
Dispersion correction	-0.013384568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48286	-6.48502	0.99784
y	-0.14822	-0.60517	-0.75339
z	2.17513	-1.81715	0.35798
μ [Debye]			3.30573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99406676	Eh
Final Single Point Energy	-922.00745133
CPCM Dielectric	-0.01583784	Eh
Nuclear Repulsion	971.2904858	Eh
Dispersion correction	-0.013384568	Eh

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