vernolate_CONF63_water

Title:	vernolate_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365532
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_CONF63_water
S	-0.969506	-1.274031	0.810974
O	-0.954930	1.357059	1.050678
N	1.085308	0.396790	0.795956
C	1.878594	-0.765326	0.414774
C	1.783997	1.673164	0.926581
C	1.865296	-1.094730	-1.074191
C	2.205913	2.313801	-0.389551
C	-0.256191	0.369491	0.881207
C	2.661022	-2.358126	-1.358592
C	1.058365	2.606247	-1.341965
C	-2.749973	-0.926003	0.851626
C	-3.403186	-0.912404	-0.521755
C	-2.912900	0.184357	-1.451306
H	1.561029	-1.636654	0.994271
H	2.902267	-0.566206	0.735099
H	2.668560	1.493149	1.540477
H	1.151493	2.358564	1.487172
H	0.836621	-1.221582	-1.417923
H	2.284194	-0.260246	-1.639559
H	2.719701	3.244252	-0.134647
H	2.952000	1.687689	-0.884701
H	2.238097	-3.219784	-0.839079
H	2.667102	-2.586380	-2.424378
H	3.699583	-2.256664	-1.038422
H	0.323615	3.274798	-0.891484
H	1.425045	3.085583	-2.250186
H	0.539328	1.695311	-1.645825
H	-2.911372	0.007538	1.388984
H	-3.175070	-1.723533	1.462008
H	-3.266831	-1.887691	-0.994760
H	-4.479231	-0.800743	-0.361082
H	-1.848704	0.081831	-1.672317
H	-3.445047	0.144096	-2.402075
H	-3.074665	1.174965	-1.025126

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	1.814618
S1	C8	1.793019
O2	C8	1.221576
N3	C5	1.460945
N3	C4	1.457778
N3	C8	1.344482
C4	H15	1.090946
C4	H14	1.093562
C4	C6	1.525025
C5	H16	1.091662
C5	H17	1.088162
C5	C7	1.523362
C6	H19	1.091549
C6	C9	1.519945
C6	H18	1.091978
C7	H20	1.093020
C7	H21	1.092628
C7	C10	1.519698
C9	H22	1.091427
C9	H23	1.089971
C9	H24	1.091518
C10	H27	1.091574
C10	H25	1.090757
C10	H26	1.090451
C11	H28	1.089175
C11	H29	1.090563
C11	C12	1.520871
C12	H30	1.092479
C12	H31	1.093690
C12	C13	1.518990
C13	H32	1.091728
C13	H34	1.090459
C13	H33	1.090304

Solvation input


CPCM Dielectric	-0.02037041Eh
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	-921.98370133	Eh
Nuclear Repulsion	1003.44988846	Eh
Electronic Energy	-1925.43358979	Eh
One Electron Energy	-3253.04356697	Eh
Two Electron Energy	1327.60997718	Eh
Potential Energy	-1840.74112595	Eh
Kinetic Energy	918.75742462	Eh
Virial Ratio	2.00351157
Dispersion correction	-0.015571827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40683	-4.23567	1.17116
y	1.86079	-2.61797	-0.75718
z	-11.76415	11.28422	-0.47993
μ [Debye]			3.74885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98370133	Eh
Final Single Point Energy	-921.99927316
CPCM Dielectric	-0.02037041	Eh
Nuclear Repulsion	1003.44988846	Eh
Dispersion correction	-0.015571827	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License