vernolate_CONF52_octanol

Title:	vernolate_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365586
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_CONF52_octanol
S	-1.061175	-1.330556	0.124242
O	-0.644125	0.817594	-1.346085
N	1.068236	0.274203	0.023041
C	1.666809	-0.538214	1.070452
C	1.831845	1.438835	-0.411091
C	2.763575	-1.473979	0.576313
C	1.469476	2.711498	0.343846
C	-0.157007	0.089981	-0.498274
C	2.296161	-2.529223	-0.412374
C	2.324707	3.886598	-0.104557
C	-2.634345	-1.128368	-0.757044
C	-3.587188	-0.121234	-0.132835
C	-4.074041	-0.516308	1.250959
H	0.894296	-1.108478	1.587813
H	2.079394	0.140693	1.821317
H	1.701432	1.582915	-1.484338
H	2.888876	1.211803	-0.260263
H	3.574672	-0.888051	0.134774
H	3.191336	-1.958474	1.457912
H	0.413207	2.943281	0.188698
H	1.600410	2.547443	1.417307
H	3.128747	-3.164649	-0.717838
H	1.531074	-3.175420	0.020015
H	1.880929	-2.084814	-1.318103
H	2.187607	4.097240	-1.167096
H	2.068021	4.793485	0.443972
H	3.387177	3.694768	0.058601
H	-3.076699	-2.127333	-0.745773
H	-2.420645	-0.890532	-1.798382
H	-3.118476	0.864265	-0.101616
H	-4.444588	-0.028954	-0.806356
H	-4.769241	0.225014	1.647445
H	-4.593743	-1.476580	1.229336
H	-3.248942	-0.600989	1.960201

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	1.814500
S1	C8	1.795264
O2	C8	1.218806
N3	C8	1.344220
N3	C4	1.454435
N3	C5	1.458745
C4	C6	1.524049
C4	H15	1.093133
C4	H14	1.090706
C5	H17	1.091608
C5	H16	1.090700
C5	C7	1.523454
C6	H19	1.093129
C6	C9	1.519710
C6	H18	1.093685
C7	H20	1.092474
C7	C10	1.520969
C7	H21	1.093790
C9	H23	1.090820
C9	H22	1.090997
C9	H24	1.090991
C10	H26	1.090512
C10	H27	1.091907
C10	H25	1.091859
C11	C12	1.520482
C11	H29	1.089320
C11	H28	1.092582
C12	H30	1.091730
C12	H31	1.094203
C12	C13	1.519209
C13	H33	1.092099
C13	H34	1.091322
C13	H32	1.090900

Solvation input


CPCM Dielectric	-0.01577526Eh
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	-921.99397979	Eh
Nuclear Repulsion	979.52450303	Eh
Electronic Energy	-1901.51848282	Eh
One Electron Energy	-3205.08730987	Eh
Two Electron Energy	1303.56882706	Eh
Potential Energy	-1840.73841159	Eh
Kinetic Energy	918.74443180	Eh
Virial Ratio	2.00353694
Dispersion correction	-0.013836633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.74151	-3.84548	0.89603
y	4.29172	-4.60729	-0.31557
z	3.56764	-2.61727	0.95038
μ [Debye]			3.41555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99397979	Eh
Final Single Point Energy	-922.00781642
CPCM Dielectric	-0.01577526	Eh
Nuclear Repulsion	979.52450303	Eh
Dispersion correction	-0.013836633	Eh

Report data

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