vernolate_CONF41_water

Title:	vernolate_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365536
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_CONF41_water
S	-0.905998	-1.226119	0.150772
O	-0.969720	1.407309	0.101725
N	0.940332	0.477731	-0.700921
C	1.773100	-0.702727	-0.888893
C	1.537351	1.777829	-0.995928
C	2.478567	-1.211601	0.363696
C	2.542237	2.268021	0.038395
C	-0.287250	0.426669	-0.156293
C	3.267682	-2.475427	0.059991
C	1.977462	2.406146	1.442350
C	-2.608953	-0.863646	0.650214
C	-3.542898	-0.570175	-0.512161
C	-4.961672	-0.309504	-0.028199
H	2.517289	-0.446150	-1.644305
H	1.173741	-1.503534	-1.331030
H	0.738937	2.507903	-1.112738
H	2.027399	1.694764	-1.967848
H	3.148389	-0.440752	0.749050
H	1.748600	-1.413676	1.150389
H	3.414535	1.610132	0.050973
H	2.905199	3.238045	-0.310672
H	3.788354	-2.836436	0.946831
H	2.614257	-3.277409	-0.288161
H	4.017756	-2.301795	-0.713630
H	2.734987	2.789516	2.126596
H	1.132473	3.095646	1.468824
H	1.639846	1.448098	1.841209
H	-2.602527	-0.055079	1.381247
H	-2.929544	-1.764785	1.177173
H	-3.180054	0.293819	-1.071152
H	-3.535289	-1.416228	-1.202486
H	-5.628821	-0.105317	-0.865968
H	-5.362896	-1.169126	0.511310
H	-5.001839	0.550247	0.642454

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	1.811321
S1	C8	1.791325
O2	C8	1.222290
N3	C5	1.460724
N3	C8	1.343944
N3	C4	1.456817
C4	H14	1.091007
C4	C6	1.524997
C4	H15	1.093622
C5	C7	1.523124
C5	H17	1.091639
C5	H16	1.088172
C6	H18	1.091498
C6	C9	1.520590
C6	H19	1.092049
C7	H20	1.092648
C7	H21	1.092948
C7	C10	1.519585
C9	H22	1.089914
C9	H23	1.091489
C9	H24	1.091443
C10	H25	1.090417
C10	H27	1.091297
C10	H26	1.090925
C11	H29	1.092024
C11	C12	1.519702
C11	H28	1.090060
C12	H31	1.091976
C12	C13	1.521541
C12	H30	1.091152
C13	H32	1.090246
C13	H33	1.091330
C13	H34	1.091128

Solvation input


CPCM Dielectric	-0.02029396Eh
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	-921.98497647	Eh
Nuclear Repulsion	981.02628664	Eh
Electronic Energy	-1903.01126311	Eh
One Electron Energy	-3208.15704008	Eh
Two Electron Energy	1305.14577697	Eh
Potential Energy	-1840.74566304	Eh
Kinetic Energy	918.76068657	Eh
Virial Ratio	2.00350939
Dispersion correction	-0.014273749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03234	-3.84408	1.18827
y	0.58852	-1.33270	-0.74418
z	1.64239	-2.11148	-0.46909
μ [Debye]			3.75793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98497647	Eh
Final Single Point Energy	-921.99925022
CPCM Dielectric	-0.02029396	Eh
Nuclear Repulsion	981.02628664	Eh
Dispersion correction	-0.014273749	Eh

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