Prothiofos_CONF557_gas

Title:	Prothiofos_CONF557_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394324
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_CONF557_gas
Cl	-1.918326	-1.916744	-0.907779
Cl	-5.471326	1.843013	0.533536
S	2.512959	-1.060296	-0.986695
S	0.616315	-0.541833	1.823909
P	1.167690	0.077835	0.100155
O	-0.030748	0.312586	-0.978965
O	1.857702	1.525844	0.031417
C	2.120413	-2.751865	-0.396110
C	3.023041	-3.208230	0.735413
C	4.492814	-3.281457	0.354852
C	-1.282018	0.678330	-0.581125
C	2.939377	1.835765	0.920722
C	-2.285085	-0.281530	-0.528036
C	-1.576947	1.995420	-0.272433
C	3.329367	3.277876	0.710902
C	-3.579436	0.074244	-0.187905
C	-2.865812	2.362961	0.071910
C	-3.858843	1.397156	0.111740
H	2.234957	-3.384387	-1.277984
H	1.070457	-2.782149	-0.106857
H	2.878324	-2.549637	1.593435
H	2.674165	-4.197159	1.047319
H	4.883855	-2.302323	0.076219
H	5.092374	-3.647768	1.187616
H	4.654262	-3.955711	-0.488076
H	2.623562	1.659601	1.951946
H	3.782333	1.170600	0.711982
H	-0.790528	2.736983	-0.316162
H	3.658677	3.458562	-0.311391
H	2.499773	3.948460	0.931759
H	4.151736	3.532098	1.379486
H	-4.356194	-0.675960	-0.152211
H	-3.094525	3.392287	0.307974

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	1.718325
Cl2	C18	1.725341
S3	C8	1.834200
S3	P5	2.070346
S4	P5	1.912938
P5	O6	1.629681
P5	O7	1.605482
O6	C11	1.362983
O7	C12	1.434202
C8	C9	1.517679
C8	H19	1.091286
C8	H20	1.089492
C9	H21	1.091279
C9	H22	1.094066
C9	C10	1.520007
C10	H25	1.091426
C10	H23	1.090529
C10	H24	1.089565
C11	C14	1.384558
C11	C13	1.389350
C12	H26	1.092793
C12	C15	1.508576
C12	H27	1.093888
C13	C16	1.384778
C14	C17	1.383774
C14	H28	1.081796
C15	H29	1.089117
C15	H31	1.089919
C15	H30	1.089352
C16	H32	1.080478
C16	C18	1.384901
C17	C18	1.385813
C17	H33	1.080531

Total SCF energy

	Value	Units
Total Energy	-2636.99314839	Eh
Nuclear Repulsion	2115.37295639	Eh
Electronic Energy	-4752.36610478	Eh
One Electron Energy	-7842.48208380	Eh
Two Electron Energy	3090.11597903	Eh
Potential Energy	-5268.05106186	Eh
Kinetic Energy	2631.05791347	Eh
Virial Ratio	2.00225584
Dispersion correction	-0.017181992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.57393	-39.54165	1.03228
y	-3.25381	3.50314	0.24933
z	5.91771	-5.94603	-0.02833
μ [Debye]			2.70026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99314839	Eh
Final Single Point Energy	-2637.01033038
Nuclear Repulsion	2115.37295639	Eh
Dispersion correction	-0.017181992	Eh

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