vernolate_CONF56_octanol

Title:	vernolate_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365585
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_CONF56_octanol
S	-1.073334	-1.324318	0.020663
O	-0.646908	0.970946	1.247779
N	1.064820	0.269229	-0.048190
C	1.644191	-0.636008	-1.028088
C	1.850521	1.449862	0.293480
C	2.739799	-1.538657	-0.472032
C	1.517143	2.670148	-0.556192
C	-0.164717	0.153579	0.482866
C	2.276991	-2.502275	0.607513
C	2.404488	3.852579	-0.197468
C	-2.647221	-1.016484	0.868454
C	-3.620014	-0.139059	0.096756
C	-4.111138	-0.768642	-1.196631
H	2.052971	-0.027917	-1.839391
H	0.859455	-1.239924	-1.485234
H	2.902622	1.190734	0.163017
H	1.722686	1.678721	1.352180
H	3.149859	-2.099397	-1.316010
H	3.563049	-0.927203	-0.092360
H	1.640947	2.422082	-1.614093
H	0.468110	2.940550	-0.417433
H	1.873202	-1.979096	1.475549
H	1.505355	-3.180024	0.240075
H	3.110069	-3.113222	0.957893
H	2.277820	4.143209	0.847280
H	3.460594	3.620524	-0.348806
H	2.169371	4.723886	-0.809441
H	-2.433782	-0.610427	1.856566
H	-3.071530	-2.011554	1.020081
H	-4.473824	0.053527	0.753095
H	-3.164039	0.832784	-0.103529
H	-4.835876	-0.124186	-1.695511
H	-3.293057	-0.944123	-1.897084
H	-4.598754	-1.727806	-1.009319

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	1.814010
S1	C8	1.795382
O2	C8	1.218888
N3	C8	1.344305
N3	C4	1.454416
N3	C5	1.458752
C4	C6	1.524575
C4	H14	1.093201
C4	H15	1.090645
C5	C7	1.523871
C5	H16	1.091368
C5	H17	1.090671
C6	H19	1.093511
C6	H18	1.093104
C6	C9	1.519266
C7	C10	1.521252
C7	H20	1.093626
C7	H21	1.092173
C9	H24	1.090890
C9	H22	1.090985
C9	H23	1.090769
C10	H25	1.091792
C10	H27	1.090398
C10	H26	1.091839
C11	H28	1.089405
C11	H29	1.092334
C11	C12	1.520434
C12	H30	1.094012
C12	H31	1.092019
C12	C13	1.520009
C13	H33	1.091185
C13	H34	1.092177
C13	H32	1.090619

Solvation input


CPCM Dielectric	-0.01578665Eh
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	-921.99386572	Eh
Nuclear Repulsion	978.33112077	Eh
Electronic Energy	-1900.32498649	Eh
One Electron Energy	-3202.69159306	Eh
Two Electron Energy	1302.36660657	Eh
Potential Energy	-1840.73817157	Eh
Kinetic Energy	918.74430585	Eh
Virial Ratio	2.00353696
Dispersion correction	-0.013772926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82563	-3.93365	0.89198
y	3.56621	-3.98868	-0.42248
z	-3.96414	3.05402	-0.91012
μ [Debye]			3.41249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99386572	Eh
Final Single Point Energy	-922.00763865
CPCM Dielectric	-0.01578665	Eh
Nuclear Repulsion	978.33112077	Eh
Dispersion correction	-0.013772926	Eh

Report data

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