Prothiofos_CONF484_gas

Title:	Prothiofos_CONF484_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394338
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_CONF484_gas
Cl	-1.011773	2.622813	0.454519
Cl	-4.671707	-1.293093	0.586901
S	2.688080	-1.509091	-0.793162
S	1.730279	0.432390	1.866616
P	1.991524	0.296100	-0.025327
O	0.651743	0.618228	-0.922470
O	2.998032	1.305470	-0.730753
C	2.851976	-2.528663	0.717788
C	1.575299	-3.244372	1.120217
C	1.096220	-4.266128	0.102656
C	-0.574063	0.157042	-0.550419
C	2.920259	2.719726	-0.465826
C	-1.463946	1.003128	0.102814
C	-0.964910	-1.137752	-0.854011
C	4.112691	3.153543	0.350748
C	-2.729477	0.559491	0.449265
C	-2.223942	-1.595029	-0.505293
C	-3.097151	-0.741189	0.148511
H	3.221131	-1.888742	1.518193
H	3.643408	-3.238880	0.469348
H	1.771712	-3.743896	2.073411
H	0.798645	-2.504690	1.324650
H	0.897720	-3.808406	-0.867252
H	1.837915	-5.051273	-0.053702
H	0.175955	-4.745253	0.435581
H	2.902138	3.207849	-1.440366
H	1.989326	2.970060	0.047365
H	-0.276107	-1.786009	-1.378653
H	4.087045	4.234609	0.490438
H	4.103066	2.684076	1.333609
H	5.047733	2.901078	-0.148150
H	-3.416283	1.224154	0.953274
H	-2.521863	-2.605781	-0.745212

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	1.718004
Cl2	C18	1.725112
S3	C8	1.830125
S3	P5	2.081700
S4	P5	1.914751
P5	O7	1.590444
P5	O6	1.644276
O6	C11	1.361512
O7	C12	1.440956
C8	C9	1.517924
C8	H19	1.089230
C8	H20	1.092014
C9	H21	1.093929
C9	C10	1.519517
C9	H22	1.091840
C10	H25	1.089627
C10	H23	1.090703
C10	H24	1.091335
C11	C14	1.386153
C11	C13	1.390851
C12	H27	1.092094
C12	H26	1.090101
C12	C15	1.508935
C13	C16	1.385067
C14	H28	1.081636
C14	C17	1.384149
C15	H30	1.089269
C15	H29	1.090355
C15	H31	1.089468
C16	C18	1.384704
C16	H32	1.080511
C17	H33	1.080712
C17	C18	1.385278

Total SCF energy

	Value	Units
Total Energy	-2636.99184163	Eh
Nuclear Repulsion	2156.91440222	Eh
Electronic Energy	-4793.90624384	Eh
One Electron Energy	-7925.45107194	Eh
Two Electron Energy	3131.54482809	Eh
Potential Energy	-5268.04841730	Eh
Kinetic Energy	2631.05657567	Eh
Virial Ratio	2.00225585
Dispersion correction	-0.019088331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.42189	-24.94227	0.47962
y	-12.45633	12.08486	-0.37147
z	0.64966	-0.90392	-0.25426
μ [Debye]			1.67194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99184163	Eh
Final Single Point Energy	-2637.01092996
Nuclear Repulsion	2156.91440222	Eh
Dispersion correction	-0.019088331	Eh

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