vernolate_CONF26_water

Title:	vernolate_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365540
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_CONF26_water
S	-0.980078	-1.228180	0.145897
O	-0.450370	0.727997	-1.533670
N	1.205255	0.283896	-0.051923
C	1.758129	-0.479760	1.058079
C	2.042979	1.369132	-0.556315
C	2.797932	-1.515387	0.648212
C	1.975480	2.636821	0.287642
C	-0.008012	0.084960	-0.592294
C	2.275097	-2.628060	-0.244864
C	0.596813	3.272359	0.373277
C	-2.532292	-1.052939	-0.776256
C	-3.433561	0.070033	-0.288581
C	-3.958630	-0.142417	1.121099
H	0.954971	-0.954460	1.622997
H	2.214241	0.230119	1.751425
H	1.767887	1.585147	-1.587071
H	3.072784	1.008380	-0.584228
H	3.640458	-1.015942	0.162683
H	3.196955	-1.942866	1.571301
H	2.349532	2.431031	1.294123
H	2.680364	3.346942	-0.152262
H	1.475661	-3.189495	0.239743
H	1.885619	-2.247928	-1.190132
H	3.073388	-3.331285	-0.484598
H	0.638140	4.195117	0.953122
H	0.205577	3.522656	-0.613805
H	-0.126551	2.619223	0.863921
H	-3.026461	-2.018343	-0.646321
H	-2.301002	-0.959449	-1.836417
H	-2.909632	1.025171	-0.355866
H	-4.274745	0.134304	-0.984496
H	-3.148025	-0.191895	1.849654
H	-4.616974	0.673540	1.420182
H	-4.528317	-1.070684	1.194651

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	1.792812
S1	C11	1.813958
O2	C8	1.222852
N3	C5	1.460798
N3	C4	1.456346
N3	C8	1.342979
C4	H14	1.090658
C4	H15	1.092106
C4	C6	1.523714
C5	H17	1.091522
C5	H16	1.088483
C5	C7	1.524420
C6	H19	1.092726
C6	C9	1.519534
C6	H18	1.093176
C7	H21	1.093000
C7	H20	1.093283
C7	C10	1.520515
C9	H22	1.090482
C9	H24	1.090535
C9	H23	1.090745
C10	H27	1.091134
C10	H25	1.090601
C10	H26	1.090892
C11	H29	1.089117
C11	C12	1.520256
C11	H28	1.092287
C12	C13	1.519220
C12	H30	1.091475
C12	H31	1.093627
C13	H32	1.091018
C13	H34	1.091619
C13	H33	1.090254

Solvation input


CPCM Dielectric	-0.02036851Eh
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	-921.98317078	Eh
Nuclear Repulsion	995.80241908	Eh
Electronic Energy	-1917.78558986	Eh
One Electron Energy	-3237.80394353	Eh
Two Electron Energy	1320.01835366	Eh
Potential Energy	-1840.73453782	Eh
Kinetic Energy	918.75136704	Eh
Virial Ratio	2.00351760
Dispersion correction	-0.014806879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24249	-1.26427	0.97822
y	3.70538	-4.00564	-0.30026
z	4.54139	-3.42794	1.11344
μ [Debye]			3.84377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98317078	Eh
Final Single Point Energy	-921.99797766
CPCM Dielectric	-0.02036851	Eh
Nuclear Repulsion	995.80241908	Eh
Dispersion correction	-0.014806879	Eh

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