vernolate_CONF121_water

Title:	vernolate_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365566
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_CONF121_water
S	-0.961159	-1.325346	-0.192729
O	-0.993148	1.311804	-0.110753
N	0.947416	0.361348	0.561465
C	1.773386	-0.826781	0.722992
C	1.573957	1.672694	0.710929
C	2.484792	-1.294063	-0.540674
C	2.063297	2.298223	-0.589798
C	-0.312284	0.318159	0.096051
C	3.223829	-2.599566	-0.296054
C	2.635942	3.685569	-0.346002
C	-2.685440	-0.939943	-0.591908
C	-3.554382	-0.686362	0.628322
C	-4.992747	-0.389724	0.231693
H	1.162117	-1.636203	1.129650
H	2.509036	-0.602918	1.496590
H	2.412735	1.547487	1.396430
H	0.871489	2.346446	1.204463
H	1.759485	-1.423899	-1.347383
H	3.187632	-0.526255	-0.870734
H	2.824896	1.658988	-1.041016
H	1.240914	2.360788	-1.305256
H	2.535408	-3.395661	-0.006903
H	3.750099	-2.928390	-1.191990
H	3.962824	-2.497280	0.500597
H	3.473190	3.654625	0.353538
H	2.998418	4.130219	-1.272693
H	1.883859	4.358459	0.069572
H	-3.038329	-1.819289	-1.134541
H	-2.712063	-0.104709	-1.291879
H	-3.522169	-1.561653	1.280516
H	-3.150731	0.148476	1.203866
H	-5.428113	-1.214140	-0.335559
H	-5.615824	-0.230488	1.112074
H	-5.058324	0.507840	-0.385197

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	1.811360
S1	C8	1.790403
O2	C8	1.222160
N3	C5	1.461000
N3	C8	1.343622
N3	C4	1.456011
C4	H15	1.090756
C4	C6	1.523582
C4	H14	1.092787
C5	H16	1.090476
C5	C7	1.524018
C5	H17	1.091320
C6	H19	1.091995
C6	C9	1.519984
C6	H18	1.092569
C7	C10	1.520555
C7	H20	1.091903
C7	H21	1.091837
C9	H22	1.091466
C9	H23	1.089856
C9	H24	1.091434
C10	H25	1.091466
C10	H27	1.091381
C10	H26	1.089889
C11	H28	1.091893
C11	C12	1.519317
C11	H29	1.090084
C12	C13	1.521250
C12	H30	1.092030
C12	H31	1.091393
C13	H33	1.090253
C13	H32	1.091320
C13	H34	1.091089

Solvation input


CPCM Dielectric	-0.02026759Eh
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	-921.98561856	Eh
Nuclear Repulsion	965.25886324	Eh
Electronic Energy	-1887.24448181	Eh
One Electron Energy	-3176.57131099	Eh
Two Electron Energy	1289.32682918	Eh
Potential Energy	-1840.74708573	Eh
Kinetic Energy	918.76146717	Eh
Virial Ratio	2.00350924
Dispersion correction	-0.013232618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76762	-4.58718	1.18044
y	2.54215	-3.32726	-0.78511
z	-0.38068	0.69581	0.31513
μ [Debye]			3.69143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98561856	Eh
Final Single Point Energy	-921.99885118
CPCM Dielectric	-0.02026759	Eh
Nuclear Repulsion	965.25886324	Eh
Dispersion correction	-0.013232618	Eh

Report data

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