Prothiofos_CONF502_water

Title:	Prothiofos_CONF502_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393818
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_CONF502_water
Cl	-0.972426	1.686727	-2.199683
Cl	-5.040688	-1.259017	-0.297673
S	1.442998	-0.702395	-0.842009
S	1.889319	0.134741	2.435588
P	1.465198	0.728889	0.656917
O	0.042288	1.529770	0.528764
O	2.359085	1.887330	0.027003
C	0.927531	-2.246364	0.005482
C	1.908298	-3.371964	-0.276050
C	3.277997	-3.166539	0.346977
C	-1.132258	0.848571	0.353340
C	3.742814	2.078371	0.400274
C	-1.730847	0.853039	-0.902013
C	-1.745693	0.189394	1.405453
C	4.655274	1.012343	-0.152807
C	-2.936852	0.205567	-1.110504
C	-2.951978	-0.463922	1.211402
C	-3.533278	-0.451104	-0.045793
H	-0.070792	-2.485961	-0.357181
H	0.861782	-2.046420	1.075330
H	1.455102	-4.284171	0.121080
H	1.999635	-3.526476	-1.353864
H	3.206093	-3.049299	1.429182
H	3.924762	-4.021221	0.148211
H	3.774705	-2.279448	-0.049594
H	3.997947	3.056499	-0.002224
H	3.814946	2.131403	1.487777
H	-1.288934	0.199114	2.386039
H	4.460671	0.032822	0.285346
H	4.574665	0.932579	-1.236539
H	5.684750	1.280047	0.087084
H	-3.397479	0.216007	-2.088694
H	-3.427717	-0.971982	2.038231

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	1.718774
Cl2	C18	1.728714
S3	C8	1.835153
S3	P5	2.072642
S4	P5	1.922644
P5	O7	1.593051
P5	O6	1.637836
O6	C11	1.369074
O7	C12	1.445868
C8	H20	1.090356
C8	H19	1.088843
C8	C9	1.519256
C9	H21	1.093261
C9	H22	1.092657
C9	C10	1.518696
C10	H23	1.090909
C10	H25	1.091292
C10	H24	1.090089
C11	C14	1.384832
C11	C13	1.390770
C12	H27	1.091182
C12	H26	1.088040
C12	C15	1.508276
C13	C16	1.384607
C14	H28	1.081791
C14	C17	1.385497
C15	H30	1.089649
C15	H31	1.090428
C15	H29	1.090555
C16	H32	1.081269
C16	C18	1.385839
C17	H33	1.080786
C17	C18	1.385140

Solvation input


CPCM Dielectric	-0.01694554Eh
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	-2636.99441233	Eh
Nuclear Repulsion	2158.96395584	Eh
Electronic Energy	-4795.95836816	Eh
One Electron Energy	-7930.04967153	Eh
Two Electron Energy	3134.09130337	Eh
Potential Energy	-5268.01734261	Eh
Kinetic Energy	2631.02293028	Eh
Virial Ratio	2.00226964
Dispersion correction	-0.018957495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.04749	-33.49276	0.55473
y	-15.21273	14.18203	-1.03070
z	6.12942	-6.31178	-0.18236
μ [Debye]			3.01107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99441233	Eh
Final Single Point Energy	-2637.01336982
CPCM Dielectric	-0.01694554	Eh
Nuclear Repulsion	2158.96395584	Eh
Dispersion correction	-0.018957495	Eh

Report data

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