Prothiofos_CONF629_water

Title:	Prothiofos_CONF629_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393789
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_CONF629_water
Cl	-1.634749	-1.845061	-1.299588
Cl	-5.411835	1.453355	0.647571
S	2.660936	-0.977188	-1.004749
S	0.825000	-0.421241	1.849373
P	1.358943	0.177481	0.105368
O	0.125765	0.426664	-0.934293
O	2.051963	1.614110	-0.001059
C	2.228495	-2.696484	-0.528542
C	3.428218	-3.417896	0.060186
C	3.873091	-2.877748	1.407065
C	-1.149254	0.677302	-0.510678
C	3.218183	1.934828	0.789561
C	-2.106358	-0.317660	-0.661919
C	-1.506497	1.902782	0.024139
C	3.344513	3.433157	0.859681
C	-3.427045	-0.086106	-0.314663
C	-2.820230	2.146922	0.386074
C	-3.767320	1.150585	0.209600
H	1.877498	-3.185086	-1.435838
H	1.399803	-2.667405	0.179664
H	3.143852	-4.468859	0.159974
H	4.257718	-3.396735	-0.650712
H	3.073203	-2.947457	2.144902
H	4.726497	-3.440967	1.784947
H	4.172404	-1.830779	1.342978
H	3.113081	1.506824	1.788910
H	4.093969	1.486171	0.317639
H	-0.759023	2.675616	0.147462
H	4.236972	3.686019	1.431691
H	3.446733	3.875485	-0.131116
H	2.486852	3.882776	1.359530
H	-4.170498	-0.859782	-0.447742
H	-3.095532	3.106012	0.801275

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	1.721043
Cl2	C18	1.728559
S3	C8	1.835690
S3	P5	2.064172
S4	P5	1.919666
P5	O7	1.598595
P5	O6	1.632089
O6	C11	1.366727
O7	C12	1.444995
C8	C9	1.518674
C8	H19	1.088631
C8	H20	1.090473
C9	H22	1.092655
C9	H21	1.093318
C9	C10	1.517813
C10	H25	1.090798
C10	H24	1.090097
C10	H23	1.090451
C11	C14	1.383999
C11	C13	1.388838
C12	C15	1.505279
C12	H27	1.091332
C12	H26	1.092214
C13	C16	1.385070
C14	H28	1.082219
C14	C17	1.384376
C15	H29	1.089779
C15	H31	1.089765
C15	H30	1.089854
C16	H32	1.081206
C16	C18	1.385656
C17	C18	1.385933
C17	H33	1.080757

Solvation input


CPCM Dielectric	-0.01737782Eh
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	-2636.99714657	Eh
Nuclear Repulsion	2116.75963088	Eh
Electronic Energy	-4753.75677745	Eh
One Electron Energy	-7845.95694117	Eh
Two Electron Energy	3092.20016373	Eh
Potential Energy	-5268.03061937	Eh
Kinetic Energy	2631.03347280	Eh
Virial Ratio	2.00226667
Dispersion correction	-0.017601275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.59614	-37.21641	1.37973
y	-1.95197	2.20249	0.25052
z	8.33201	-8.43860	-0.10658
μ [Debye]			3.57462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99714657	Eh
Final Single Point Energy	-2637.01474784
CPCM Dielectric	-0.01737782	Eh
Nuclear Repulsion	2116.75963088	Eh
Dispersion correction	-0.017601275	Eh

Report data

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