eptc_CONF41_water

Title:	eptc_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368140
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF41_water
S	-1.640410	-0.475599	-0.020430
O	-0.616370	1.791296	0.826397
N	0.822427	0.030562	0.818785
C	1.929106	0.828841	1.335699
C	1.106152	-1.344090	0.431138
C	2.937849	1.272393	0.283466
C	1.390026	-1.562549	-1.051339
C	-0.367738	0.615557	0.601196
C	2.339226	2.102856	-0.840558
C	1.601017	-3.038856	-1.346569
C	-3.065342	0.648668	-0.060423
C	-4.239316	-0.103748	-0.659330
H	2.434930	0.229527	2.095016
H	1.521186	1.698533	1.847294
H	0.282755	-1.989711	0.751409
H	1.967735	-1.666522	1.017508
H	3.702830	1.853456	0.804458
H	3.454624	0.401911	-0.127986
H	0.560786	-1.182265	-1.651453
H	2.275302	-0.996574	-1.346326
H	3.111028	2.410073	-1.546928
H	1.590486	1.544677	-1.405389
H	1.862760	3.007657	-0.460624
H	0.712157	-3.624178	-1.103714
H	1.823729	-3.201148	-2.401069
H	2.432530	-3.446184	-0.768244
H	-3.293631	0.979146	0.952268
H	-2.820742	1.522465	-0.662631
H	-4.497304	-0.988934	-0.077757
H	-5.114084	0.545403	-0.676111
H	-4.038135	-0.416151	-1.684284

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	C8	1.787941
S1	C11	1.815491
O2	C8	1.222659
N3	C8	1.343896
N3	C5	1.456172
N3	C4	1.459174
C4	C6	1.523645
C4	H14	1.088344
C4	H13	1.091603
C5	C7	1.525138
C5	H15	1.094250
C5	H16	1.090925
C6	H17	1.092823
C6	C9	1.520345
C6	H18	1.092743
C7	C10	1.520250
C7	H20	1.091356
C7	H19	1.091967
C9	H23	1.090887
C9	H21	1.090422
C9	H22	1.091425
C10	H26	1.091691
C10	H25	1.089913
C10	H24	1.091628
C11	C12	1.517575
C11	H28	1.089038
C11	H27	1.089438
C12	H30	1.089448
C12	H29	1.090110
C12	H31	1.090229

Solvation input


CPCM Dielectric	-0.02080010Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-882.66666274	Eh
Nuclear Repulsion	876.63855632	Eh
Electronic Energy	-1759.30521906	Eh
One Electron Energy	-2947.39553559	Eh
Two Electron Energy	1188.09031653	Eh
Potential Energy	-1762.31999928	Eh
Kinetic Energy	879.65333653	Eh
Virial Ratio	2.00342558
Dispersion correction	-0.012638054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.45224	-6.65897	0.79326
y	-3.40414	2.16846	-1.23568
z	-6.20237	5.98444	-0.21793
μ [Debye]			3.77323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66666274	Eh
Final Single Point Energy	-882.6793008
CPCM Dielectric	-0.0208001	Eh
Nuclear Repulsion	876.63855632	Eh
Dispersion correction	-0.012638054	Eh

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