Prothiofos_CONF218_gas

Title:	Prothiofos_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394415
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_CONF218_gas
Cl	-1.633306	-2.201427	-0.215608
Cl	-5.411326	1.566399	0.400663
S	2.664944	-1.079709	-1.000376
S	0.969363	0.213643	1.694224
P	1.317775	0.261590	-0.188444
O	0.015643	0.016077	-1.141794
O	1.852316	1.646976	-0.794564
C	2.307216	-2.601288	-0.041429
C	3.559573	-3.128486	0.642181
C	4.116013	-2.203142	1.712402
C	-1.230693	0.404027	-0.751953
C	2.666546	2.544026	-0.024337
C	-2.128836	-0.558649	-0.307598
C	-1.628146	1.728371	-0.826226
C	4.067367	2.024695	0.208812
C	-3.420454	-0.205349	0.045010
C	-2.914980	2.094895	-0.472933
C	-3.802510	1.123429	-0.038141
H	1.901465	-3.326127	-0.745587
H	1.532806	-2.375456	0.692817
H	3.295510	-4.091927	1.087709
H	4.327039	-3.344607	-0.105571
H	3.364838	-1.972436	2.468109
H	4.969425	-2.661160	2.211993
H	4.451741	-1.257989	1.285293
H	2.687025	3.463945	-0.607267
H	2.171442	2.753887	0.926429
H	-0.926105	2.472886	-1.177054
H	4.070290	1.156482	0.867266
H	4.557031	1.752780	-0.725372
H	4.661147	2.803867	0.687363
H	-4.114734	-0.959756	0.386082
H	-3.223485	3.128697	-0.534964

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	1.718351
Cl2	C18	1.725416
S3	C8	1.833781
S3	P5	2.067167
S4	P5	1.915236
P5	O6	1.632391
P5	O7	1.603873
O6	C11	1.362290
O7	C12	1.435590
C8	H19	1.088974
C8	C9	1.521071
C8	H20	1.090792
C9	H22	1.093090
C9	H21	1.093820
C9	C10	1.520283
C10	H25	1.090160
C10	H24	1.089809
C10	H23	1.090221
C11	C14	1.384692
C11	C13	1.389553
C12	C15	1.512072
C12	H26	1.089256
C12	H27	1.092303
C13	C16	1.384713
C14	H28	1.081778
C14	C17	1.383870
C15	H29	1.089662
C15	H31	1.090273
C15	H30	1.089224
C16	H32	1.080502
C16	C18	1.385111
C17	H33	1.080634
C17	C18	1.385821

Total SCF energy

	Value	Units
Total Energy	-2636.99116592	Eh
Nuclear Repulsion	2136.52013281	Eh
Electronic Energy	-4773.51129873	Eh
One Electron Energy	-7884.82551330	Eh
Two Electron Energy	3111.31421457	Eh
Potential Energy	-5268.04977662	Eh
Kinetic Energy	2631.05861070	Eh
Virial Ratio	2.00225482
Dispersion correction	-0.018554522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.12662	-39.22718	0.89944
y	-1.53479	1.80741	0.27262
z	6.15774	-6.33264	-0.17490
μ [Debye]			2.42992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99116592	Eh
Final Single Point Energy	-2637.00972044
Nuclear Repulsion	2136.52013281	Eh
Dispersion correction	-0.018554522	Eh

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