Prothiofos_CONF569_gas

Title:	Prothiofos_CONF569_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394321
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_CONF569_gas
Cl	-0.776372	0.166635	-2.624160
Cl	-5.182915	-0.345714	0.395437
S	1.560063	-1.279586	-0.515916
S	1.746189	0.530137	2.372947
P	1.670782	0.546265	0.452524
O	0.394640	1.322599	-0.216717
O	2.847429	1.327699	-0.287241
C	2.343275	-2.391113	0.710068
C	2.062039	-3.834954	0.321703
C	2.656658	-4.250072	-1.016515
C	-0.892518	0.909791	-0.037616
C	3.516235	2.443047	0.322681
C	-1.576013	0.357405	-1.116258
C	-1.545244	1.073930	1.173958
C	2.640508	3.670938	0.426105
C	-2.900152	-0.027086	-0.987167
C	-2.867662	0.688837	1.314335
C	-3.534550	0.137709	0.232521
H	1.928744	-2.160019	1.690668
H	3.415770	-2.195904	0.734088
H	2.477507	-4.460985	1.116010
H	0.983300	-4.008791	0.328216
H	2.210328	-3.704152	-1.848781
H	3.732582	-4.069334	-1.044273
H	2.494673	-5.311760	-1.200467
H	3.885241	2.147815	1.307646
H	4.375300	2.629419	-0.320219
H	-1.012968	1.507572	2.008945
H	3.239166	4.509725	0.782658
H	2.216573	3.942863	-0.539511
H	1.826342	3.525116	1.135328
H	-3.424508	-0.453298	-1.830255
H	-3.373096	0.817157	2.260767

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	1.717436
Cl2	C18	1.725499
S3	P5	2.069750
S3	C8	1.830833
S4	P5	1.921971
P5	O6	1.636801
P5	O7	1.594487
O6	C11	1.363548
O7	C12	1.436422
C8	H19	1.089411
C8	C9	1.521380
C8	H20	1.090380
C9	H21	1.093367
C9	C10	1.522078
C9	H22	1.092675
C10	H24	1.091352
C10	H23	1.090828
C10	H25	1.089614
C11	C14	1.385967
C11	C13	1.391317
C12	H26	1.092467
C12	C15	1.511724
C12	H27	1.089058
C13	C16	1.384862
C14	C17	1.384482
C14	H28	1.081003
C15	H31	1.089554
C15	H29	1.090452
C15	H30	1.089072
C16	H32	1.080464
C16	C18	1.384651
C17	H33	1.080585
C17	C18	1.385209

Total SCF energy

	Value	Units
Total Energy	-2636.99103669	Eh
Nuclear Repulsion	2130.45298901	Eh
Electronic Energy	-4767.44402571	Eh
One Electron Energy	-7872.68053321	Eh
Two Electron Energy	3105.23650751	Eh
Potential Energy	-5268.04312194	Eh
Kinetic Energy	2631.05208524	Eh
Virial Ratio	2.00225725
Dispersion correction	-0.016469160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.21136	-28.51101	0.70036
y	-7.23116	7.12600	-0.10516
z	6.60420	-6.49272	0.11148
μ [Debye]			1.82229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99103669	Eh
Final Single Point Energy	-2637.00750585
Nuclear Repulsion	2130.45298901	Eh
Dispersion correction	-0.016469160	Eh

Report data

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