Prothiofos_CONF70_water

Title:	Prothiofos_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393776
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_CONF70_water
Cl	-0.868666	1.650472	-2.298426
Cl	-5.408945	0.936837	0.471082
S	2.987057	-0.852745	-0.779221
S	1.272889	-0.552846	2.177971
P	1.400595	-0.089712	0.315414
O	0.149014	-0.554791	-0.631258
O	1.416505	1.468950	-0.024990
C	3.591898	-2.256569	0.231094
C	3.073785	-3.612687	-0.208898
C	1.576590	-3.804928	-0.045827
C	-1.139156	-0.187569	-0.339932
C	1.986338	2.458343	0.856861
C	-1.743080	0.837286	-1.059976
C	-1.865162	-0.869917	0.622560
C	3.495064	2.439111	0.860100
C	-3.061865	1.186357	-0.816633
C	-3.182955	-0.530477	0.877640
C	-3.765530	0.501514	0.160184
H	3.353542	-2.046712	1.275027
H	4.675987	-2.204615	0.129162
H	3.366859	-3.799749	-1.243977
H	3.605990	-4.351507	0.396729
H	1.010086	-3.154828	-0.712799
H	1.295849	-4.831094	-0.283025
H	1.254623	-3.600244	0.976082
H	1.609718	3.407479	0.480557
H	1.589391	2.314084	1.863540
H	-1.402563	-1.683608	1.164041
H	3.894809	1.525908	1.300976
H	3.902358	2.549575	-0.144672
H	3.851679	3.276858	1.459886
H	-3.525932	1.981775	-1.383398
H	-3.743662	-1.069961	1.628009

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	1.720357
Cl2	C18	1.728287
S3	P5	2.072995
S3	C8	1.832291
S4	P5	1.923518
P5	O7	1.595480
P5	O6	1.636747
O6	C11	1.370804
O7	C12	1.442661
C8	H20	1.090109
C8	H19	1.091169
C8	C9	1.516934
C9	H21	1.091913
C9	C10	1.518269
C9	H22	1.093564
C10	H25	1.090805
C10	H23	1.090141
C10	H24	1.089998
C11	C13	1.390509
C11	C14	1.385307
C12	C15	1.508852
C12	H26	1.088258
C12	H27	1.091687
C13	C16	1.385735
C14	C17	1.384508
C14	H28	1.081338
C15	H31	1.090292
C15	H29	1.090003
C15	H30	1.089797
C16	C18	1.385036
C16	H32	1.081328
C17	C18	1.385331
C17	H33	1.080967

Solvation input


CPCM Dielectric	-0.01523488Eh
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	-2636.99478737	Eh
Nuclear Repulsion	2139.51941643	Eh
Electronic Energy	-4776.51420380	Eh
One Electron Energy	-7891.55000915	Eh
Two Electron Energy	3115.03580535	Eh
Potential Energy	-5268.02012349	Eh
Kinetic Energy	2631.02533612	Eh
Virial Ratio	2.00226887
Dispersion correction	-0.018326406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.43639	-29.34330	1.09309
y	-14.32111	14.05333	-0.26778
z	8.60137	-8.23740	0.36396
μ [Debye]			3.00643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99478737	Eh
Final Single Point Energy	-2637.01311377
CPCM Dielectric	-0.01523488	Eh
Nuclear Repulsion	2139.51941643	Eh
Dispersion correction	-0.018326406	Eh

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