vernolate_CONF12_water

Title:	vernolate_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365567
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_CONF12_water
S	-0.827791	-1.287928	-0.409005
O	-0.652270	0.780954	1.204638
N	1.262580	0.282868	0.101137
C	2.034301	-0.545594	-0.814613
C	1.969069	1.427952	0.669817
C	2.988577	-1.512225	-0.124606
C	2.022348	2.632293	-0.261223
C	-0.028285	0.087383	0.414122
C	2.311542	-2.574859	0.724782
C	0.666787	3.220666	-0.616195
C	-2.528487	-1.083979	0.180648
C	-3.312506	0.006958	-0.529355
C	-4.729844	0.104410	0.015812
H	2.605190	0.124274	-1.460884
H	1.365513	-1.088730	-1.483035
H	2.985173	1.106772	0.904487
H	1.507563	1.699917	1.617057
H	3.578288	-1.989919	-0.910653
H	3.702403	-0.950525	0.483572
H	2.632529	3.390757	0.234950
H	2.560054	2.367514	-1.175319
H	3.054858	-3.229034	1.182170
H	1.722746	-2.140276	1.533553
H	1.644801	-3.199198	0.129386
H	0.117354	3.532908	0.272420
H	0.787643	4.098567	-1.251901
H	0.043239	2.513547	-1.164378
H	-2.514683	-0.936353	1.260446
H	-2.988817	-2.058275	0.001224
H	-2.806812	0.966809	-0.413363
H	-3.338423	-0.206352	-1.600021
H	-5.269101	-0.836576	-0.105422
H	-4.729930	0.351176	1.078737
H	-5.297079	0.878422	-0.501766

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	1.791153
S1	C11	1.811533
O2	C8	1.222830
N3	C4	1.456194
N3	C5	1.460733
N3	C8	1.342575
C4	H14	1.091927
C4	C6	1.523525
C4	H15	1.090441
C5	H16	1.091189
C5	H17	1.088217
C5	C7	1.523191
C6	H19	1.093131
C6	H18	1.092621
C6	C9	1.519548
C7	H20	1.092601
C7	H21	1.093072
C7	C10	1.519781
C9	H22	1.090719
C9	H23	1.090712
C9	H24	1.090339
C10	H26	1.090614
C10	H27	1.090566
C10	H25	1.090417
C11	H29	1.092405
C11	H28	1.089930
C11	C12	1.519518
C12	C13	1.521693
C12	H31	1.092016
C12	H30	1.091098
C13	H33	1.091193
C13	H34	1.090292
C13	H32	1.091307

Solvation input


CPCM Dielectric	-0.02038805Eh
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	-921.98398618	Eh
Nuclear Repulsion	988.34965112	Eh
Electronic Energy	-1910.33363730	Eh
One Electron Energy	-3222.89828113	Eh
Two Electron Energy	1312.56464383	Eh
Potential Energy	-1840.74579723	Eh
Kinetic Energy	918.76181105	Eh
Virial Ratio	2.00350708
Dispersion correction	-0.014602528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.41372	-0.21421	1.19950
y	4.09934	-4.44840	-0.34906
z	-1.45765	0.55836	-0.89928
μ [Debye]			3.91252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98398618	Eh
Final Single Point Energy	-921.9985887
CPCM Dielectric	-0.02038805	Eh
Nuclear Repulsion	988.34965112	Eh
Dispersion correction	-0.014602528	Eh

Report data

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