Prothiofos_CONF643_gas

Title:	Prothiofos_CONF643_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394304
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_CONF643_gas
Cl	-0.712621	1.369809	-2.503291
Cl	-5.095185	2.191116	0.482727
S	2.414451	-1.727694	-1.170499
S	1.051461	-1.495192	1.946234
P	1.106243	-0.809642	0.152189
O	-0.269234	-0.900489	-0.709822
O	1.397874	0.753442	-0.006248
C	3.048188	-3.140011	-0.195736
C	4.263002	-2.800666	0.649013
C	5.468713	-2.347434	-0.158023
C	-1.369054	-0.157216	-0.383510
C	2.393337	1.408568	0.790495
C	-1.706870	0.936100	-1.173316
C	-2.180086	-0.512263	0.681844
C	1.749604	2.173551	1.922005
C	-2.856985	1.661578	-0.908160
C	-3.327893	0.210742	0.958747
C	-3.658182	1.292678	0.159460
H	3.289171	-3.892957	-0.948790
H	2.234147	-3.529890	0.413670
H	3.984479	-2.045141	1.386145
H	4.519015	-3.697803	1.220237
H	6.320649	-2.151620	0.492478
H	5.774241	-3.107332	-0.879209
H	5.259618	-1.431023	-0.710877
H	3.117013	0.684572	1.176274
H	2.925436	2.075223	0.112135
H	-1.912832	-1.365583	1.289544
H	2.512641	2.724918	2.472338
H	1.021077	2.891311	1.546398
H	1.249492	1.500371	2.616507
H	-3.119605	2.504943	-1.530486
H	-3.960703	-0.070032	1.788346

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	1.716237
Cl2	C18	1.725303
S3	C8	1.829324
S3	P5	2.074544
S4	P5	1.921348
P5	O7	1.597931
P5	O6	1.625808
O6	C11	1.366945
O7	C12	1.433505
C8	H20	1.089056
C8	H19	1.091829
C8	C9	1.518068
C9	H21	1.091676
C9	H22	1.093935
C9	C10	1.520022
C10	H24	1.091284
C10	H23	1.089628
C10	H25	1.090494
C11	C13	1.390415
C11	C14	1.385211
C12	C15	1.509936
C12	H26	1.093939
C12	H27	1.089831
C13	C16	1.385421
C14	C17	1.384512
C14	H28	1.081147
C15	H29	1.090457
C15	H30	1.089501
C15	H31	1.088860
C16	C18	1.384852
C16	H32	1.080520
C17	H33	1.080517
C17	C18	1.385112

Total SCF energy

	Value	Units
Total Energy	-2636.99141000	Eh
Nuclear Repulsion	2122.20415777	Eh
Electronic Energy	-4759.19556776	Eh
One Electron Energy	-7856.10867704	Eh
Two Electron Energy	3096.91310928	Eh
Potential Energy	-5268.05599952	Eh
Kinetic Energy	2631.06458953	Eh
Virial Ratio	2.00225263
Dispersion correction	-0.017498072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.49197	-36.53529	0.95668
y	-11.45109	11.37073	-0.08036
z	12.79186	-12.50126	0.29059
μ [Debye]			2.54958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99141	Eh
Final Single Point Energy	-2637.00890807
Nuclear Repulsion	2122.20415777	Eh
Dispersion correction	-0.017498072	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License