vernolate_CONF177_water

Title:	vernolate_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365558
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_CONF177_water
S	-0.888982	-1.361398	0.683066
O	-0.808851	1.262833	0.829280
N	1.223613	0.261573	0.825646
C	2.048629	-0.940284	0.842295
C	1.917648	1.548004	0.888339
C	2.774335	-1.258221	-0.458701
C	2.284323	2.176341	-0.453167
C	-0.119779	0.254683	0.780912
C	1.861551	-1.458524	-1.656071
C	1.117532	2.539461	-1.357714
C	-2.632204	-0.889976	0.540547
C	-3.037473	-0.446386	-0.855168
C	-4.514120	-0.084749	-0.913189
H	1.441924	-1.795842	1.139893
H	2.783850	-0.816065	1.640283
H	2.832338	1.379829	1.458801
H	1.317027	2.246036	1.471317
H	3.510154	-0.480893	-0.674192
H	3.350197	-2.169423	-0.278033
H	2.851493	3.081530	-0.219599
H	2.973700	1.523886	-0.992053
H	2.443957	-1.683989	-2.549886
H	1.167312	-2.283988	-1.496132
H	1.269771	-0.567279	-1.870261
H	0.551888	1.661593	-1.673117
H	0.427117	3.229661	-0.872440
H	1.483114	3.025718	-2.262976
H	-2.866817	-0.136740	1.292417
H	-3.173541	-1.795694	0.821938
H	-2.436716	0.411288	-1.162301
H	-2.822813	-1.249155	-1.563688
H	-5.143696	-0.932201	-0.636846
H	-4.748051	0.736942	-0.234481
H	-4.801147	0.225816	-1.918030

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	1.811456
S1	C8	1.792475
O2	C8	1.222099
N3	C5	1.463052
N3	C4	1.457871
N3	C8	1.344154
C4	H15	1.092138
C4	H14	1.090245
C4	C6	1.523261
C5	H16	1.091040
C5	H17	1.089889
C5	C7	1.526072
C6	H18	1.091836
C6	H19	1.092953
C6	C9	1.518878
C7	H20	1.093436
C7	H21	1.091484
C7	C10	1.520350
C9	H22	1.090384
C9	H24	1.091054
C9	H23	1.090385
C10	H26	1.090202
C10	H25	1.090910
C10	H27	1.090686
C11	H28	1.089824
C11	H29	1.092040
C11	C12	1.519551
C12	C13	1.521392
C12	H31	1.092025
C12	H30	1.091258
C13	H34	1.090202
C13	H33	1.091121
C13	H32	1.091287

Solvation input


CPCM Dielectric	-0.02022555Eh
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	-921.98248328	Eh
Nuclear Repulsion	999.17554339	Eh
Electronic Energy	-1921.15802667	Eh
One Electron Energy	-3244.53763012	Eh
Two Electron Energy	1323.37960346	Eh
Potential Energy	-1840.74096260	Eh
Kinetic Energy	918.75847932	Eh
Virial Ratio	2.00350909
Dispersion correction	-0.015598518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.42275	-1.12799	1.29476
y	3.33483	-4.11107	-0.77624
z	-10.34817	10.15407	-0.19410
μ [Debye]			3.86874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98248328	Eh
Final Single Point Energy	-921.9980818
CPCM Dielectric	-0.02022555	Eh
Nuclear Repulsion	999.17554339	Eh
Dispersion correction	-0.015598518	Eh

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