Prothiofos_CONF498_gas

Title:	Prothiofos_CONF498_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394334
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_CONF498_gas
Cl	-1.062771	1.540538	-2.317158
Cl	-5.091865	-1.235302	-0.117571
S	1.453378	-0.703069	-0.939732
S	1.792084	0.090584	2.363054
P	1.442436	0.716744	0.580897
O	0.041662	1.534456	0.390504
O	2.388444	1.854829	-0.003342
C	0.926017	-2.240071	-0.095331
C	1.918488	-3.368502	-0.329477
C	3.285166	-3.122922	0.288946
C	-1.140014	0.863377	0.289029
C	3.730729	2.043150	0.467265
C	-1.778634	0.799565	-0.946318
C	-1.731375	0.272793	1.395565
C	4.674617	0.960167	-0.002807
C	-2.999248	0.156528	-1.072021
C	-2.948661	-0.377325	1.278120
C	-3.572688	-0.432700	0.042521
H	-0.062133	-2.488552	-0.481306
H	0.831395	-2.028903	0.970648
H	1.475153	-4.271568	0.100116
H	2.016623	-3.562675	-1.400467
H	3.930400	-3.991778	0.162297
H	3.782946	-2.271546	-0.175532
H	3.204956	-2.914772	1.356461
H	4.023047	3.014986	0.072222
H	3.727325	2.106608	1.557553
H	-1.235471	0.333645	2.354943
H	4.438516	-0.001948	0.451472
H	4.649279	0.848529	-1.086144
H	5.692758	1.221020	0.287434
H	-3.492029	0.116743	-2.032829
H	-3.407494	-0.832694	2.144095

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	1.714848
Cl2	C18	1.725601
S3	C8	1.831256
S3	P5	2.080457
S4	P5	1.921045
P5	O6	1.633117
P5	O7	1.591070
O6	C11	1.362719
O7	C12	1.434805
C8	H19	1.089569
C8	H20	1.090805
C8	C9	1.520914
C9	H22	1.092865
C9	H21	1.093903
C9	C10	1.520054
C10	H23	1.089623
C10	H25	1.090572
C10	H24	1.090122
C11	C13	1.392117
C11	C14	1.386694
C12	H26	1.089024
C12	H27	1.092138
C12	C15	1.511537
C13	C16	1.385351
C14	H28	1.081679
C14	C17	1.385003
C15	H30	1.089369
C15	H31	1.090365
C15	H29	1.089852
C16	C18	1.385001
C16	H32	1.080541
C17	C18	1.385345
C17	H33	1.080649

Total SCF energy

	Value	Units
Total Energy	-2636.99029798	Eh
Nuclear Repulsion	2160.31544772	Eh
Electronic Energy	-4797.30574571	Eh
One Electron Energy	-7932.19930199	Eh
Two Electron Energy	3134.89355628	Eh
Potential Energy	-5268.04875752	Eh
Kinetic Energy	2631.05845953	Eh
Virial Ratio	2.00225454
Dispersion correction	-0.018939046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.55181	-33.94381	0.60799
y	-14.77582	14.23446	-0.54136
z	6.62009	-6.72203	-0.10194
μ [Debye]			2.08540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99029798	Eh
Final Single Point Energy	-2637.00923703
Nuclear Repulsion	2160.31544772	Eh
Dispersion correction	-0.018939046	Eh

Report data

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