esprocarb_CONF92_water

Title:	esprocarb_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367926
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF92_water
S	-0.406252	2.227320	-0.553997
O	0.505893	0.082154	-1.772553
N	1.757136	0.768686	-0.008818
C	2.659273	-0.397405	-0.034929
C	1.941454	-1.758543	0.046659
C	3.643826	-0.293066	-1.193629
C	2.964412	-2.861640	0.310298
C	0.871240	-1.791739	1.132801
C	2.045016	1.788162	0.994021
C	0.724594	0.853542	-0.852805
C	1.447920	1.494981	2.356507
C	-1.906884	1.531958	-1.315347
C	-2.438714	0.360362	-0.544501
C	-2.964741	0.541562	0.734507
C	-2.397097	-0.925333	-1.074785
C	-3.427039	-0.538982	1.469433
C	-2.855215	-2.010901	-0.337591
C	-3.367376	-1.822080	0.937501
H	3.230435	-0.306394	0.893406
H	1.468580	-1.974657	-0.912881
H	3.161125	-0.465906	-2.155579
H	4.105118	0.694895	-1.216204
H	4.448603	-1.019133	-1.088142
H	2.460536	-3.820011	0.444438
H	3.669953	-2.983619	-0.511416
H	3.538886	-2.663590	1.218657
H	0.382717	-2.767255	1.148126
H	1.309780	-1.631193	2.120622
H	0.087868	-1.044703	0.995682
H	3.130980	1.866522	1.066651
H	1.719965	2.765416	0.635078
H	1.842336	0.568693	2.774322
H	1.693933	2.301727	3.047311
H	0.362354	1.412833	2.304557
H	-1.719370	1.288012	-2.359305
H	-2.611934	2.365091	-1.298144
H	-3.009603	1.537409	1.159977
H	-2.005409	-1.082547	-2.071502
H	-3.836534	-0.380789	2.458820
H	-2.808365	-3.005237	-0.762616
H	-3.722927	-2.666891	1.512907

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	C10	1.804263
S1	C12	1.820736
O2	C10	1.220166
N3	C9	1.458730
N3	C4	1.474551
N3	C10	1.336285
C4	H19	1.093762
C4	C5	1.540979
C4	C6	1.524079
C5	C8	1.525177
C5	C7	1.527341
C5	H20	1.091344
C6	H22	1.090581
C6	H21	1.090056
C6	H23	1.089021
C7	H26	1.092868
C7	H24	1.091036
C7	H25	1.089899
C8	H28	1.092649
C8	H29	1.091117
C8	H27	1.091110
C9	H30	1.091207
C9	C11	1.516195
C9	H31	1.090653
C11	H32	1.090020
C11	H33	1.090216
C11	H34	1.089909
C12	H35	1.088356
C12	H36	1.091559
C12	C13	1.499895
C13	C14	1.394776
C13	C15	1.391382
C14	H37	1.083858
C14	C16	1.386150
C15	H38	1.082396
C15	C17	1.389887
C16	H39	1.082404
C16	C18	1.390270
C17	H40	1.082379
C17	C18	1.387019
C18	H41	1.082227

Solvation input


CPCM Dielectric	-0.02475836Eh
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	-1113.72411177	Eh
Nuclear Repulsion	1557.71097782	Eh
Electronic Energy	-2671.43508959	Eh
One Electron Energy	-4616.43729790	Eh
Two Electron Energy	1945.00220832	Eh
Potential Energy	-2223.37994680	Eh
Kinetic Energy	1109.65583503	Eh
Virial Ratio	2.00366625
Dispersion correction	-0.022933284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.88561	-15.11664	0.76897
y	-10.58271	10.88054	0.29784
z	9.23546	-7.78026	1.45520
μ [Debye]			4.25144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72411177	Eh
Final Single Point Energy	-1113.74704505
CPCM Dielectric	-0.02475836	Eh
Nuclear Repulsion	1557.71097782	Eh
Dispersion correction	-0.022933284	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License