Prothiofos_CONF339_gas

Title:	Prothiofos_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394379
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_CONF339_gas
Cl	-0.873612	0.974920	-2.581989
Cl	-4.880955	-1.374476	0.107897
S	1.892079	-0.663223	-1.053670
S	1.842544	0.154243	2.251971
P	1.631098	0.766043	0.443292
O	0.221299	1.489223	0.074123
O	2.520497	2.001346	-0.028127
C	2.276505	-2.213362	-0.163690
C	1.170906	-3.251043	-0.270909
C	-0.134740	-2.841872	0.389798
C	-0.959907	0.810635	0.104617
C	3.938828	1.985123	0.179414
C	-1.592465	0.505515	-1.096086
C	-1.557780	0.459717	1.304607
C	4.315941	2.859723	1.351750
C	-2.806656	-0.162132	-1.097881
C	-2.768175	-0.211461	1.312868
C	-3.378987	-0.525566	0.109835
H	2.486633	-1.963369	0.877298
H	3.200021	-2.579747	-0.612349
H	0.997989	-3.501557	-1.320187
H	1.553322	-4.162637	0.198154
H	-0.844495	-3.668564	0.388137
H	0.020599	-2.533029	1.423988
H	-0.603332	-2.011499	-0.136350
H	4.298617	0.962667	0.327992
H	4.378910	2.352009	-0.747650
H	-1.068218	0.713682	2.234285
H	3.902092	2.470918	2.280797
H	5.401328	2.892649	1.449823
H	3.959428	3.879633	1.211873
H	-3.292713	-0.398718	-2.033481
H	-3.229387	-0.489638	2.249607

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	1.716100
Cl2	C18	1.725271
S3	C8	1.828327
S3	P5	2.086099
S4	P5	1.921023
P5	O7	1.593499
P5	O6	1.626901
O6	C11	1.362593
O7	C12	1.433527
C8	H20	1.090144
C8	C9	1.520075
C8	H19	1.091012
C9	H21	1.092539
C9	H22	1.094196
C9	C10	1.519430
C10	H23	1.089575
C10	H24	1.090442
C10	H25	1.089004
C11	C14	1.385847
C11	C13	1.391012
C12	H26	1.094047
C12	H27	1.089828
C12	C15	1.510467
C13	C16	1.385646
C14	C17	1.384054
C14	H28	1.080958
C15	H31	1.089442
C15	H30	1.090306
C15	H29	1.088838
C16	H32	1.080542
C16	C18	1.385000
C17	H33	1.080546
C17	C18	1.385295

Total SCF energy

	Value	Units
Total Energy	-2636.99090794	Eh
Nuclear Repulsion	2177.53957724	Eh
Electronic Energy	-4814.53048518	Eh
One Electron Energy	-7966.71844572	Eh
Two Electron Energy	3152.18796054	Eh
Potential Energy	-5268.05919137	Eh
Kinetic Energy	2631.06828343	Eh
Virial Ratio	2.00225103
Dispersion correction	-0.019819790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.64343	-24.84410	0.79933
y	-7.92356	7.46805	-0.45551
z	10.24514	-10.28557	-0.04042
μ [Debye]			2.34074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99090794	Eh
Final Single Point Energy	-2637.01072774
Nuclear Repulsion	2177.53957724	Eh
Dispersion correction	-0.019819790	Eh

Report data

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