vernolate_CONF10_water

Title:	vernolate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365573
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_CONF10_water
S	-1.092905	-0.582857	-0.943582
O	-0.874889	1.544930	0.600759
N	1.068313	0.451341	0.191156
C	1.785655	-0.676171	-0.385256
C	1.868314	1.399039	0.961033
C	1.833825	-1.894792	0.525296
C	2.587656	2.425242	0.095787
C	-0.256037	0.630192	0.076591
C	2.602989	-3.035510	-0.120309
C	1.663609	3.353219	-0.676703
C	-2.819877	-0.084841	-0.701129
C	-3.439210	-0.600112	0.588081
C	-3.554438	-2.113738	0.641563
H	2.801108	-0.338668	-0.600791
H	1.361716	-0.938413	-1.356958
H	2.599562	0.821770	1.530702
H	1.232691	1.897700	1.690875
H	2.303182	-1.617525	1.472957
H	0.816173	-2.215997	0.759480
H	3.227393	3.012740	0.758976
H	3.261548	1.912428	-0.595972
H	2.135904	-3.348951	-1.055479
H	3.630930	-2.745910	-0.345338
H	2.642292	-3.904996	0.535667
H	2.240871	4.085937	-1.241664
H	1.044397	2.812309	-1.393411
H	0.998965	3.903318	-0.009092
H	-3.343331	-0.496886	-1.566598
H	-2.885904	0.999185	-0.778451
H	-2.871718	-0.233146	1.445237
H	-4.435448	-0.156502	0.668495
H	-2.575865	-2.594181	0.600943
H	-4.039275	-2.436599	1.563040
H	-4.145864	-2.493594	-0.193332

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	1.792370
S1	C11	1.813625
O2	C8	1.222487
N3	C8	1.341274
N3	C5	1.459741
N3	C4	1.455374
C4	H14	1.091562
C4	H15	1.092108
C4	C6	1.521993
C5	H17	1.088737
C5	C7	1.522891
C5	H16	1.092010
C6	C9	1.519755
C6	H18	1.093268
C6	H19	1.092534
C7	H20	1.092812
C7	H21	1.093453
C7	C10	1.520442
C9	H24	1.089888
C9	H22	1.091310
C9	H23	1.091407
C10	H25	1.090545
C10	H27	1.090901
C10	H26	1.090723
C11	H29	1.088784
C11	H28	1.092164
C11	C12	1.520243
C12	H30	1.091525
C12	C13	1.518947
C12	H31	1.093502
C13	H32	1.090908
C13	H33	1.090150
C13	H34	1.091387

Solvation input


CPCM Dielectric	-0.02072954Eh
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	-921.98502995	Eh
Nuclear Repulsion	983.52594472	Eh
Electronic Energy	-1905.51097467	Eh
One Electron Energy	-3213.14541054	Eh
Two Electron Energy	1307.63443588	Eh
Potential Energy	-1840.74693245	Eh
Kinetic Energy	918.76190250	Eh
Virial Ratio	2.00350812
Dispersion correction	-0.013981862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.72370	-4.54851	1.17519
y	-3.88522	2.97366	-0.91156
z	2.19589	-2.39715	-0.20127
μ [Debye]			3.81483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98502995	Eh
Final Single Point Energy	-921.99901181
CPCM Dielectric	-0.02072954	Eh
Nuclear Repulsion	983.52594472	Eh
Dispersion correction	-0.013981862	Eh

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