vernolate_CONF76_octanol

Title:	vernolate_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365579
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_CONF76_octanol
S	-1.059104	-1.111220	0.763811
O	-0.857424	1.508437	0.978068
N	1.116513	0.413698	0.739284
C	1.832466	-0.811598	0.416974
C	1.906488	1.624240	0.936885
C	1.848620	-1.164742	-1.067181
C	2.485883	2.222902	-0.337879
C	-0.224954	0.479050	0.822409
C	2.561515	-2.484298	-1.313124
C	1.441478	2.648577	-1.356629
C	-2.788254	-0.575159	0.882173
C	-3.405012	-0.160931	-0.443966
C	-3.545943	-1.308790	-1.429616
H	1.425882	-1.645752	0.996953
H	2.856178	-0.686834	0.774629
H	2.719340	1.374747	1.623409
H	1.287486	2.363524	1.442381
H	0.825130	-1.224281	-1.444371
H	2.341925	-0.368426	-1.628546
H	3.081064	3.089771	-0.037555
H	3.191315	1.522785	-0.793136
H	2.059483	-3.310307	-0.805345
H	2.588459	-2.722607	-2.376932
H	3.593736	-2.456968	-0.957966
H	1.915520	3.087426	-2.235749
H	0.838745	1.806944	-1.702677
H	0.761243	3.395746	-0.944248
H	-2.852394	0.219832	1.623965
H	-3.314809	-1.437805	1.296318
H	-4.393090	0.255825	-0.227396
H	-2.822679	0.650194	-0.886176
H	-2.576714	-1.736395	-1.692755
H	-4.160589	-2.111371	-1.016318
H	-4.017927	-0.977251	-2.355221

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	1.814202
S1	C8	1.796719
O2	C8	1.218148
N3	C8	1.345628
N3	C5	1.458944
N3	C4	1.455274
C4	H15	1.091545
C4	H14	1.094303
C4	C6	1.525676
C5	H17	1.088683
C5	C7	1.522865
C5	H16	1.092836
C6	H19	1.092062
C6	C9	1.519847
C6	H18	1.092405
C7	H20	1.093571
C7	H21	1.093187
C7	C10	1.519813
C9	H22	1.091864
C9	H23	1.090507
C9	H24	1.091954
C10	H25	1.090943
C10	H27	1.091347
C10	H26	1.091505
C11	C12	1.520072
C11	H29	1.092215
C11	H28	1.089211
C12	H31	1.092055
C12	H30	1.094023
C12	C13	1.519522
C13	H33	1.092127
C13	H32	1.091555
C13	H34	1.090611

Solvation input


CPCM Dielectric	-0.01583215Eh
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	-921.99316732	Eh
Nuclear Repulsion	991.49347749	Eh
Electronic Energy	-1913.48664481	Eh
One Electron Energy	-3228.98335643	Eh
Two Electron Energy	1315.49671162	Eh
Potential Energy	-1840.74128167	Eh
Kinetic Energy	918.74811435	Eh
Virial Ratio	2.00353204
Dispersion correction	-0.014580319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16413	-4.08627	1.07786
y	-0.70322	0.01013	-0.69309
z	-11.06935	10.73921	-0.33014
μ [Debye]			3.36359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99316732	Eh
Final Single Point Energy	-922.00774764
CPCM Dielectric	-0.01583215	Eh
Nuclear Repulsion	991.49347749	Eh
Dispersion correction	-0.014580319	Eh

Report data

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