Prothiofos_CONF23_water

Title:	Prothiofos_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393907
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF23_water
Cl	-0.383525	1.251282	-2.243148
Cl	-4.712974	-1.393637	-0.492555
S	2.151366	-0.687491	-0.509149
S	1.661566	-0.154764	2.809175
P	1.693509	0.616678	1.051202
O	0.317859	1.394333	0.602874
O	2.717382	1.823580	0.935451
C	1.862910	-2.340836	0.220161
C	0.413658	-2.785564	0.211371
C	-0.175460	-2.926013	-1.181668
C	-0.851614	0.731272	0.363284
C	2.751331	2.877444	-0.057468
C	-1.299792	0.589723	-0.945584
C	-1.620424	0.240175	1.406832
C	3.248258	2.415671	-1.404121
C	-2.492449	-0.060651	-1.217258
C	-2.813089	-0.413807	1.150355
C	-3.231203	-0.567169	-0.161316
H	2.287659	-2.344450	1.223255
H	2.477526	-2.998495	-0.398182
H	0.378010	-3.751157	0.722940
H	-0.185962	-2.101184	0.814172
H	-1.224830	-3.217401	-1.133651
H	-0.119579	-1.990652	-1.740118
H	0.354791	-3.687158	-1.756906
H	1.768729	3.342252	-0.133782
H	3.433650	3.611378	0.366492
H	-1.288903	0.374972	2.426956
H	3.388352	3.294820	-2.033688
H	4.207369	1.904514	-1.328083
H	2.539736	1.764093	-1.914321
H	-2.830420	-0.171137	-2.238273
H	-3.404862	-0.796500	1.969780

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.720720
Cl2	C18	1.728703
S3	C8	1.829932
S3	P5	2.084511
S4	P5	1.920055
P5	O7	1.586924
P5	O6	1.642607
O6	C11	1.365548
O7	C12	1.448334
C8	C9	1.515979
C8	H20	1.092070
C8	H19	1.089322
C9	H21	1.093318
C9	H22	1.091462
C9	C10	1.518994
C10	H25	1.091516
C10	H24	1.090820
C10	H23	1.090133
C11	C14	1.386087
C11	C13	1.390696
C12	H26	1.089668
C12	H27	1.088099
C12	C15	1.507861
C13	C16	1.385361
C14	H28	1.081078
C14	C17	1.384169
C15	H31	1.089432
C15	H29	1.090360
C15	H30	1.089476
C16	H32	1.081158
C16	C18	1.384677
C17	C18	1.385215
C17	H33	1.080790

Solvation input


CPCM Dielectric	-0.01710701Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99427655	Eh
Nuclear Repulsion	2211.60779367	Eh
Electronic Energy	-4848.60207022	Eh
One Electron Energy	-8034.91697312	Eh
Two Electron Energy	3186.31490291	Eh
Potential Energy	-5268.00650515	Eh
Kinetic Energy	2631.01222861	Eh
Virial Ratio	2.00227367
Dispersion correction	-0.021755524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.19639	-16.32743	-0.13104
y	-6.78166	6.71064	-0.07102
z	-2.42868	1.24204	-1.18664
μ [Debye]			3.03990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99427655	Eh
Final Single Point Energy	-2637.01603207
CPCM Dielectric	-0.01710701	Eh
Nuclear Repulsion	2211.60779367	Eh
Dispersion correction	-0.021755524	Eh

Report data

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