Prothiofos_CONF733_water

Title:	Prothiofos_CONF733_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393769
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_CONF733_water
Cl	-1.653273	-2.398469	-0.063661
Cl	-4.808648	1.743179	-1.367655
S	2.797186	-1.373014	1.271998
S	2.079600	1.709190	2.042452
P	1.588664	0.247685	0.890614
O	0.088800	-0.373444	1.065677
O	1.546922	0.558909	-0.675749
C	2.070676	-2.790991	0.361110
C	2.005889	-2.673377	-1.149826
C	3.335595	-2.357327	-1.810412
C	-1.028867	0.168244	0.489413
C	2.431642	1.521424	-1.295359
C	-1.953011	-0.703049	-0.076626
C	-1.288502	1.530550	0.482998
C	1.710561	2.822533	-1.533685
C	-3.123116	-0.226222	-0.644756
C	-2.447600	2.021497	-0.093053
C	-3.355832	1.138477	-0.652239
H	1.094913	-3.005558	0.791524
H	2.736224	-3.607222	0.650452
H	1.639436	-3.639647	-1.506789
H	1.249545	-1.943869	-1.440392
H	3.701686	-1.366058	-1.540302
H	4.101628	-3.080640	-1.525167
H	3.241461	-2.386517	-2.896045
H	3.320656	1.669091	-0.679994
H	2.747741	1.064819	-2.231669
H	-0.594138	2.223614	0.939002
H	1.406183	3.290290	-0.597719
H	2.381903	3.510985	-2.048319
H	0.829754	2.683037	-2.160433
H	-3.833826	-0.915371	-1.079566
H	-2.633974	3.086097	-0.093947

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	1.721761
Cl2	C18	1.728629
S3	C8	1.835264
S3	P5	2.057339
S4	P5	1.924512
P5	O7	1.597528
P5	O6	1.632801
O6	C11	1.369192
O7	C12	1.446748
C8	C9	1.516891
C8	H20	1.092202
C8	H19	1.087846
C9	C10	1.518018
C9	H21	1.093338
C9	H22	1.090260
C10	H23	1.090686
C10	H24	1.091491
C10	H25	1.090097
C11	C13	1.390537
C11	C14	1.386841
C12	H26	1.091250
C12	H27	1.088615
C12	C15	1.506533
C13	C16	1.385381
C14	H28	1.081859
C14	C17	1.384331
C15	H30	1.090649
C15	H31	1.089997
C15	H29	1.089713
C16	C18	1.384419
C16	H32	1.081247
C17	C18	1.384666
C17	H33	1.080791

Solvation input


CPCM Dielectric	-0.01776159Eh
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	-2636.99561224	Eh
Nuclear Repulsion	2157.40057010	Eh
Electronic Energy	-4794.39618233	Eh
One Electron Energy	-7926.26573187	Eh
Two Electron Energy	3131.86954954	Eh
Potential Energy	-5267.99239919	Eh
Kinetic Energy	2630.99678695	Eh
Virial Ratio	2.00228006
Dispersion correction	-0.020142049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.06829	-26.79045	0.27784
y	-1.65190	1.06754	-0.58436
z	-13.51167	11.59072	-1.92095
μ [Debye]			5.15221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99561224	Eh
Final Single Point Energy	-2637.01575429
CPCM Dielectric	-0.01776159	Eh
Nuclear Repulsion	2157.4005701	Eh
Dispersion correction	-0.020142049	Eh

Report data

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