Phenthoate_CONF98_water

Title:	Phenthoate_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381489
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF98_water
S	0.920101	-0.673009	0.527025
S	1.569186	1.452302	-2.054897
P	1.657760	1.170420	-0.159138
O	-0.605143	-2.964041	-1.108341
O	3.098762	1.148587	0.535244
O	0.908286	2.319749	0.646138
O	-1.994746	-2.445385	0.570735
C	-0.645204	-0.722375	-0.443767
C	-1.614585	0.341419	-0.022689
C	-1.174209	-2.136640	-0.254412
C	-1.985688	0.518604	1.308365
C	-2.138767	1.188602	-0.992792
C	-2.873234	1.523723	1.656978
C	-3.028299	2.196237	-0.642864
C	-3.396793	2.366135	0.682866
C	-0.900588	-4.373247	-1.008598
C	-0.056160	-5.040239	0.050989
C	4.165112	0.343299	0.016486
C	0.874690	2.381951	2.079078
H	-0.370087	-0.589960	-1.492669
H	-1.567051	-0.110858	2.082985
H	-1.846321	1.064639	-2.028075
H	-3.152963	1.654712	2.694017
H	-3.425324	2.850527	-1.407850
H	-4.084386	3.154436	0.959759
H	-1.965574	-4.520288	-0.828960
H	-0.668968	-4.768722	-1.995172
H	-0.263479	-6.110499	0.043257
H	1.007267	-4.905507	-0.145491
H	-0.276610	-4.667460	1.050840
H	5.073319	0.668976	0.515850
H	4.275027	0.481803	-1.058951
H	3.997164	-0.711984	0.231628
H	0.686245	1.404205	2.523606
H	0.059276	3.050221	2.341709
H	1.810201	2.783930	2.465001

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	P3	2.100760
S1	C8	1.842567
S2	P3	1.918647
P3	O5	1.599728
P3	O6	1.590955
O4	C16	1.443294
O4	C10	1.318189
O5	C18	1.433423
O6	C19	1.434683
O7	C10	1.203940
C8	H20	1.092437
C8	C10	1.521791
C8	C9	1.499555
C9	C11	1.393132
C9	C12	1.390534
C11	C13	1.385472
C11	H21	1.082366
C12	H22	1.082914
C12	C14	1.388901
C13	C15	1.390204
C13	H23	1.082061
C14	C15	1.386439
C14	H24	1.082094
C15	H25	1.082069
C16	H27	1.087831
C16	H26	1.089994
C16	C17	1.510186
C17	H30	1.089617
C17	H29	1.089786
C17	H28	1.090182
C18	H31	1.086402
C18	H32	1.089876
C18	H33	1.090007
C19	H34	1.090460
C19	H36	1.088901
C19	H35	1.086490

Solvation input


CPCM Dielectric	-0.03122801Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.35950333	Eh
Nuclear Repulsion	2025.87570934	Eh
Electronic Energy	-3932.23521266	Eh
One Electron Energy	-6652.94979357	Eh
Two Electron Energy	2720.71458091	Eh
Potential Energy	-3807.31480955	Eh
Kinetic Energy	1900.95530622	Eh
Virial Ratio	2.00284288
Dispersion correction	-0.019227635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17831	3.03901	0.86070
y	-9.97750	9.07053	-0.90697
z	6.17576	-5.22231	0.95345
μ [Debye]			3.99675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35950333	Eh
Final Single Point Energy	-1906.37873096
CPCM Dielectric	-0.03122801	Eh
Nuclear Repulsion	2025.87570934	Eh
Dispersion correction	-0.019227635	Eh

Report data

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