Prothiofos_CONF109_water

Title:	Prothiofos_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393969
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_CONF109_water
Cl	-1.592494	-1.862920	-1.546113
Cl	-5.212764	1.363991	0.753096
S	3.046418	-0.752870	-0.938932
S	1.386214	-0.042143	1.956559
P	1.637367	0.352700	0.094448
O	0.304489	0.201521	-0.836456
O	2.050001	1.840177	-0.315896
C	3.027357	-2.341369	-0.037224
C	1.788462	-3.179886	-0.281679
C	1.883426	-4.509341	0.451316
C	-0.959587	0.501663	-0.414615
C	3.101485	2.544475	0.384169
C	-1.971576	-0.405381	-0.711984
C	-1.274174	1.675946	0.252485
C	2.515867	3.574633	1.315907
C	-3.285436	-0.144330	-0.361351
C	-2.582168	1.944350	0.618695
C	-3.576344	1.031666	0.309091
H	3.174406	-2.129939	1.022421
H	3.923005	-2.851602	-0.396873
H	0.902559	-2.641046	0.058432
H	1.664793	-3.347724	-1.353116
H	1.962636	-4.362180	1.529524
H	0.999426	-5.118919	0.265027
H	2.754734	-5.081474	0.129091
H	3.738243	1.842966	0.926855
H	3.710750	3.009894	-0.388255
H	-0.506619	2.404728	0.475282
H	1.871417	4.271719	0.782065
H	1.941365	3.109262	2.115529
H	3.324141	4.147457	1.769441
H	-4.063080	-0.855043	-0.603885
H	-2.815716	2.863598	1.136911

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	1.721596
Cl2	C18	1.727846
S3	C8	1.826683
S3	P5	2.067749
S4	P5	1.920009
P5	O6	1.632789
P5	O7	1.597259
O6	C11	1.365988
O7	C12	1.446287
C8	C9	1.515826
C8	H20	1.091728
C8	H19	1.090492
C9	H22	1.091531
C9	C10	1.521102
C9	H21	1.091260
C10	H25	1.091028
C10	H23	1.091083
C10	H24	1.089837
C11	C14	1.386697
C11	C13	1.391143
C12	H26	1.091826
C12	H27	1.088328
C12	C15	1.507418
C13	C16	1.384673
C14	H28	1.081620
C14	C17	1.384557
C15	H31	1.089554
C15	H30	1.089045
C15	H29	1.089143
C16	H32	1.081049
C16	C18	1.384589
C17	H33	1.080791
C17	C18	1.384642

Solvation input


CPCM Dielectric	-0.01692603Eh
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	-2636.99818431	Eh
Nuclear Repulsion	2122.67360740	Eh
Electronic Energy	-4759.67179171	Eh
One Electron Energy	-7857.57711893	Eh
Two Electron Energy	3097.90532722	Eh
Potential Energy	-5268.02254007	Eh
Kinetic Energy	2631.02435577	Eh
Virial Ratio	2.00227053
Dispersion correction	-0.018117559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.88528	-27.59560	1.28968
y	-4.15748	4.65857	0.50109
z	7.49027	-7.47349	0.01679
μ [Debye]			3.51710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99818431	Eh
Final Single Point Energy	-2637.01630187
CPCM Dielectric	-0.01692603	Eh
Nuclear Repulsion	2122.6736074	Eh
Dispersion correction	-0.018117559	Eh

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