vernolate_CONF82_water

Title:	vernolate_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365528
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_CONF82_water
S	-0.982525	-1.457419	0.088154
O	-0.907559	1.149845	-0.278914
N	0.959740	0.282275	0.648895
C	1.760646	-0.844535	1.107896
C	1.594333	1.598482	0.662123
C	2.899973	-1.229019	0.173319
C	2.121415	2.078286	-0.685311
C	-0.275026	0.185964	0.130464
C	2.454466	-1.641433	-1.219654
C	2.744660	3.460470	-0.561837
C	-2.652086	-1.088476	-0.512566
C	-3.595108	-0.561542	0.556234
C	-4.983902	-0.305853	-0.011078
H	1.116864	-1.707187	1.281193
H	2.168192	-0.580674	2.086257
H	2.418499	1.540940	1.375065
H	0.890970	2.329791	1.066287
H	3.617779	-0.406771	0.111165
H	3.433701	-2.054869	0.650260
H	2.864166	1.373665	-1.065005
H	1.312849	2.105287	-1.417705
H	3.315318	-1.894334	-1.839774
H	1.801697	-2.515115	-1.188386
H	1.912279	-0.842566	-1.728393
H	2.016155	4.197607	-0.219254
H	3.574086	3.462216	0.147805
H	3.133051	3.803427	-1.520923
H	-3.011593	-2.044857	-0.898599
H	-2.582378	-0.410798	-1.364063
H	-3.654964	-1.284892	1.372370
H	-3.196097	0.359792	0.983634
H	-4.955054	0.432265	-0.814434
H	-5.423285	-1.218991	-0.416039
H	-5.658001	0.071342	0.758417

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	1.812296
S1	C8	1.789707
O2	C8	1.223419
N3	C5	1.461261
N3	C8	1.342644
N3	C4	1.456651
C4	C6	1.522934
C4	H15	1.092203
C4	H14	1.090255
C5	H16	1.091259
C5	C7	1.524338
C5	H17	1.092191
C6	H18	1.093252
C6	H19	1.092871
C6	C9	1.519518
C7	C10	1.521221
C7	H20	1.091942
C7	H21	1.091288
C9	H22	1.090676
C9	H24	1.091316
C9	H23	1.091057
C10	H26	1.091578
C10	H25	1.091537
C10	H27	1.090098
C11	H29	1.090483
C11	H28	1.092214
C11	C12	1.519633
C12	C13	1.521831
C12	H30	1.092198
C12	H31	1.091209
C13	H32	1.091344
C13	H34	1.090325
C13	H33	1.091271

Solvation input


CPCM Dielectric	-0.02025850Eh
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	-921.98516215	Eh
Nuclear Repulsion	977.95381479	Eh
Electronic Energy	-1899.93897695	Eh
One Electron Energy	-3202.02822591	Eh
Two Electron Energy	1302.08924896	Eh
Potential Energy	-1840.73305262	Eh
Kinetic Energy	918.74789047	Eh
Virial Ratio	2.00352357
Dispersion correction	-0.014283144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05009	-3.87795	1.17214
y	4.46276	-5.19481	-0.73205
z	-2.52483	3.08678	0.56195
μ [Debye]			3.79196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98516215	Eh
Final Single Point Energy	-921.9994453
CPCM Dielectric	-0.0202585	Eh
Nuclear Repulsion	977.95381479	Eh
Dispersion correction	-0.014283144	Eh

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