Prothiofos_CONF133_gas

Title:	Prothiofos_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394451
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_CONF133_gas
Cl	-1.502806	2.476357	1.115483
Cl	-4.974743	-1.424952	-0.100545
S	2.015478	-1.070637	-1.219119
S	1.689449	0.802477	1.592068
P	1.575258	0.765843	-0.318107
O	0.163470	1.242272	-0.988250
O	2.471280	1.786507	-1.152495
C	1.947751	-2.228464	0.189923
C	0.546848	-2.609513	0.629864
C	0.587809	-3.620344	1.767626
C	-1.014086	0.596614	-0.757281
C	3.696117	2.318173	-0.630335
C	-1.896211	1.076228	0.207191
C	-1.379451	-0.494961	-1.530555
C	4.819408	1.306362	-0.623070
C	-3.117353	0.452182	0.410710
C	-2.595634	-1.125121	-1.333960
C	-3.454475	-0.650039	-0.356728
H	2.518044	-1.792919	1.011213
H	2.498060	-3.101720	-0.167394
H	0.013046	-1.715263	0.956415
H	-0.008499	-3.014319	-0.218541
H	1.095531	-4.540152	1.472896
H	1.109620	-3.215376	2.635609
H	-0.419222	-3.887898	2.085869
H	3.931040	3.156296	-1.284869
H	3.523613	2.711675	0.373857
H	-0.702234	-0.849341	-2.294426
H	5.746382	1.801770	-0.333014
H	4.634817	0.505810	0.092859
H	4.965739	0.862652	-1.606858
H	-3.796822	0.831308	1.160505
H	-2.872528	-1.974799	-1.941356

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	1.714679
Cl2	C18	1.725495
S3	C8	1.824979
S3	P5	2.092433
S4	P5	1.913936
P5	O7	1.593993
P5	O6	1.633775
O6	C11	1.362666
O7	C12	1.433717
C8	H19	1.090619
C8	H20	1.092287
C8	C9	1.516996
C9	C10	1.522485
C9	H21	1.091450
C9	H22	1.091819
C10	H24	1.090725
C10	H23	1.091189
C10	H25	1.089484
C11	C13	1.392257
C11	C14	1.386716
C12	C15	1.511819
C12	H27	1.092247
C12	H26	1.089061
C13	C16	1.386377
C14	H28	1.080605
C14	C17	1.383782
C15	H29	1.090340
C15	H31	1.089096
C15	H30	1.089730
C16	C18	1.384739
C16	H32	1.080559
C17	C18	1.385025
C17	H33	1.080534

Total SCF energy

	Value	Units
Total Energy	-2636.99021781	Eh
Nuclear Repulsion	2161.84357218	Eh
Electronic Energy	-4798.83378999	Eh
One Electron Energy	-7935.39286385	Eh
Two Electron Energy	3136.55907386	Eh
Potential Energy	-5268.04704938	Eh
Kinetic Energy	2631.05683157	Eh
Virial Ratio	2.00225513
Dispersion correction	-0.019014434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.68178	-27.88969	0.79208
y	-16.19597	15.51310	-0.68287
z	1.26444	-1.66885	-0.40441
μ [Debye]			2.85004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99021781	Eh
Final Single Point Energy	-2637.00923224
Nuclear Repulsion	2161.84357218	Eh
Dispersion correction	-0.019014434	Eh

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