vernolate_CONF121_octanol

Title:	vernolate_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365614
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_CONF121_octanol
S	-0.962064	-1.321418	-0.196210
O	-0.994209	1.314337	-0.105407
N	0.958902	0.367285	0.532508
C	1.777616	-0.820759	0.717401
C	1.575193	1.679546	0.701901
C	2.490457	-1.307565	-0.539420
C	2.072426	2.313926	-0.592357
C	-0.312069	0.324762	0.093134
C	3.212920	-2.620893	-0.285977
C	2.637889	3.703793	-0.345097
C	-2.685935	-0.932548	-0.593755
C	-3.557706	-0.704030	0.629798
C	-4.995611	-0.398181	0.237468
H	1.162090	-1.622532	1.133244
H	2.513095	-0.589015	1.489435
H	2.408509	1.555362	1.395034
H	0.862127	2.345976	1.190224
H	1.767408	-1.433602	-1.348810
H	3.204207	-0.550185	-0.871770
H	2.839694	1.678656	-1.040814
H	1.253638	2.374198	-1.312391
H	2.514376	-3.408281	0.003676
H	3.737553	-2.959983	-1.179490
H	3.952104	-2.525780	0.511822
H	3.476254	3.677800	0.353790
H	2.997958	4.151675	-1.271653
H	1.882674	4.373502	0.070554
H	-3.036781	-1.799705	-1.157725
H	-2.706564	-0.080597	-1.273276
H	-3.527766	-1.592555	1.264765
H	-3.154544	0.119367	1.222345
H	-5.436253	-1.214069	-0.338619
H	-5.616856	-0.247693	1.121173
H	-5.060734	0.507646	-0.367769

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	1.811351
S1	C8	1.793355
O2	C8	1.218192
N3	C5	1.459636
N3	C8	1.345446
N3	C4	1.454622
C4	H15	1.091179
C4	C6	1.524704
C4	H14	1.092995
C5	H16	1.090995
C5	C7	1.524724
C5	H17	1.091353
C6	H19	1.092483
C6	C9	1.520203
C6	H18	1.092610
C7	C10	1.520729
C7	H20	1.092420
C7	H21	1.092014
C9	H22	1.091715
C9	H23	1.090224
C9	H24	1.091752
C10	H25	1.091776
C10	H27	1.091616
C10	H26	1.090300
C11	H28	1.092299
C11	C12	1.519634
C11	H29	1.089952
C12	C13	1.521525
C12	H30	1.092500
C12	H31	1.091620
C13	H33	1.090654
C13	H32	1.091657
C13	H34	1.091364

Solvation input


CPCM Dielectric	-0.01587671Eh
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	-921.99474105	Eh
Nuclear Repulsion	964.34657723	Eh
Electronic Energy	-1886.34131828	Eh
One Electron Energy	-3174.67512831	Eh
Two Electron Energy	1288.33381003	Eh
Potential Energy	-1840.74863435	Eh
Kinetic Energy	918.75389330	Eh
Virial Ratio	2.00352744
Dispersion correction	-0.013191536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.73888	-4.64998	1.08890
y	2.50781	-3.18885	-0.68103
z	-0.31112	0.60727	0.29616
μ [Debye]			3.35017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99474105	Eh
Final Single Point Energy	-922.00793259
CPCM Dielectric	-0.01587671	Eh
Nuclear Repulsion	964.34657723	Eh
Dispersion correction	-0.013191536	Eh

Report data

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