Prothiofos_CONF164_gas

Title:	Prothiofos_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394437
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_CONF164_gas
Cl	-1.442215	-1.914117	-1.377065
Cl	-5.380482	1.030578	0.768254
S	2.842730	-0.552938	-1.067869
S	0.983205	-0.064247	1.784025
P	1.422883	0.498158	0.005612
O	0.164056	0.496903	-1.036220
O	1.940076	2.003795	-0.178003
C	2.374437	-2.269628	-0.628406
C	3.174366	-2.813841	0.540568
C	2.758397	-4.239696	0.873742
C	-1.117041	0.643137	-0.594699
C	2.697351	2.672101	0.841454
C	-1.993292	-0.429018	-0.708639
C	-1.569470	1.835256	-0.052212
C	4.108962	2.145131	0.964055
C	-3.310748	-0.311827	-0.297860
C	-2.881512	1.964242	0.367388
C	-3.743292	0.886189	0.244171
H	2.547314	-2.849290	-1.536602
H	1.303039	-2.306791	-0.429433
H	4.239657	-2.777237	0.301665
H	3.020912	-2.168688	1.406777
H	3.343226	-4.632456	1.705006
H	1.707095	-4.286374	1.160974
H	2.901209	-4.911216	0.025416
H	2.697852	3.719077	0.540717
H	2.170322	2.591182	1.794979
H	-0.889649	2.672156	0.033316
H	4.666129	2.770588	1.661964
H	4.126676	1.124888	1.345846
H	4.627550	2.163681	0.006086
H	-3.984671	-1.151209	-0.391457
H	-3.228447	2.895413	0.791743

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	1.719302
Cl2	C18	1.725080
S3	C8	1.832880
S3	P5	2.067155
S4	P5	1.916343
P5	O7	1.602544
P5	O6	1.634032
O6	C11	1.362914
O7	C12	1.435058
C8	C9	1.517417
C8	H19	1.091199
C8	H20	1.090351
C9	H22	1.090912
C9	C10	1.522202
C9	H21	1.092364
C10	H23	1.089626
C10	H25	1.091326
C10	H24	1.090833
C11	C14	1.385688
C11	C13	1.389358
C12	C15	1.511745
C12	H26	1.089313
C12	H27	1.092482
C13	C16	1.384978
C14	H28	1.081607
C14	C17	1.383530
C15	H30	1.089483
C15	H29	1.090279
C15	H31	1.089487
C16	H32	1.080507
C16	C18	1.384245
C17	C18	1.385657
C17	H33	1.080519

Total SCF energy

	Value	Units
Total Energy	-2636.99186253	Eh
Nuclear Repulsion	2130.32847562	Eh
Electronic Energy	-4767.32033815	Eh
One Electron Energy	-7872.33820190	Eh
Two Electron Energy	3105.01786375	Eh
Potential Energy	-5268.04992949	Eh
Kinetic Energy	2631.05806696	Eh
Virial Ratio	2.00225529
Dispersion correction	-0.018088758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.42910	-34.59186	0.83724
y	-5.85151	6.18805	0.33654
z	8.39058	-8.34676	0.04381
μ [Debye]			2.29629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99186253	Eh
Final Single Point Energy	-2637.00995129
Nuclear Repulsion	2130.32847562	Eh
Dispersion correction	-0.018088758	Eh

Report data

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