Prothiofos_CONF66_water

Title:	Prothiofos_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393785
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_CONF66_water
Cl	-0.753959	1.728676	-2.079128
Cl	-5.528933	-0.205975	-0.560480
S	1.241749	-0.876654	-0.903735
S	1.077015	-0.985503	2.500842
P	1.223200	0.105794	0.930004
O	0.020273	1.190553	0.681710
O	2.455147	1.105971	1.013483
C	2.108643	-2.423104	-0.454653
C	3.593097	-2.253064	-0.194277
C	4.252382	-3.593678	0.092372
C	-1.269389	0.826369	0.406989
C	2.839482	1.992580	-0.068675
C	-1.772174	1.046345	-0.870444
C	-2.092414	0.296073	1.386703
C	4.160428	1.564871	-0.651110
C	-3.086611	0.736377	-1.176411
C	-3.407198	-0.024904	1.093723
C	-3.889471	0.193640	-0.186436
H	1.937299	-3.070989	-1.316411
H	1.591329	-2.866468	0.396845
H	4.062859	-1.782768	-1.060296
H	3.750187	-1.580998	0.652380
H	3.821386	-4.068147	0.975218
H	4.136637	-4.282409	-0.745841
H	5.320289	-3.469557	0.272531
H	2.067996	2.025477	-0.839481
H	2.903791	2.986165	0.372318
H	-1.711359	0.145825	2.387292
H	4.087424	0.598863	-1.149683
H	4.472073	2.301061	-1.392717
H	4.937941	1.510032	0.110401
H	-3.470229	0.913229	-2.171578
H	-4.043529	-0.438054	1.863380

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	1.721411
Cl2	C18	1.728420
S3	P5	2.080420
S3	C8	1.828849
S4	P5	1.918289
P5	O6	1.638715
P5	O7	1.589030
O6	C11	1.367966
O7	C12	1.450812
C8	H19	1.091669
C8	C9	1.516678
C8	H20	1.090520
C9	C10	1.521207
C9	H21	1.091716
C9	H22	1.092327
C10	H23	1.091007
C10	H25	1.090087
C10	H24	1.091031
C11	C13	1.390330
C11	C14	1.385072
C12	H27	1.088954
C12	C15	1.505677
C12	H26	1.091061
C13	C16	1.384717
C14	C17	1.384746
C14	H28	1.081183
C15	H29	1.089530
C15	H30	1.090449
C15	H31	1.089694
C16	C18	1.385351
C16	H32	1.081109
C17	C18	1.385336
C17	H33	1.080732

Solvation input


CPCM Dielectric	-0.01748204Eh
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	-2636.99771890	Eh
Nuclear Repulsion	2137.89730355	Eh
Electronic Energy	-4774.89502244	Eh
One Electron Energy	-7887.75456379	Eh
Two Electron Energy	3112.85954134	Eh
Potential Energy	-5268.01474028	Eh
Kinetic Energy	2631.01702138	Eh
Virial Ratio	2.00227315
Dispersion correction	-0.018265088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.67190	-38.75343	0.91847
y	-12.54899	12.55931	0.01032
z	1.01299	-2.31648	-1.30348
μ [Debye]			4.05316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9977189	Eh
Final Single Point Energy	-2637.01598399
CPCM Dielectric	-0.01748204	Eh
Nuclear Repulsion	2137.89730355	Eh
Dispersion correction	-0.018265088	Eh

Report data

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