Prothiofos_CONF466_gas

Title:	Prothiofos_CONF466_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394344
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_CONF466_gas
Cl	-1.193730	2.761563	0.331115
Cl	-5.172071	-0.827131	0.149008
S	2.106854	-1.580248	-1.024322
S	1.338870	0.382487	1.689276
P	1.616693	0.264463	-0.202024
O	0.334697	0.701149	-1.129782
O	2.719502	1.210959	-0.852044
C	2.698536	-2.548442	0.413316
C	1.779366	-3.714426	0.741763
C	0.422527	-3.302099	1.287208
C	-0.937639	0.329754	-0.812399
C	2.777417	2.608585	-0.504725
C	-1.768618	1.208805	-0.125905
C	-1.432650	-0.901447	-1.212331
C	3.936312	2.868416	0.426966
C	-3.075389	0.855538	0.168529
C	-2.735888	-1.265881	-0.922157
C	-3.547067	-0.385175	-0.225652
H	2.799479	-1.873808	1.264593
H	3.694419	-2.896782	0.140697
H	1.657858	-4.346429	-0.141516
H	2.300467	-4.330020	1.481140
H	0.522789	-2.714866	2.199309
H	-0.131680	-2.693726	0.572941
H	-0.183471	-4.178784	1.514654
H	2.895131	3.142728	-1.447454
H	1.838476	2.936782	-0.053760
H	-0.788330	-1.575556	-1.760380
H	3.793537	2.355975	1.377457
H	4.878429	2.539785	-0.010613
H	4.012954	3.937543	0.627125
H	-3.713463	1.544001	0.703693
H	-3.114756	-2.227681	-1.236803

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	1.717679
Cl2	C18	1.725205
S3	C8	1.831472
S3	P5	2.078314
S4	P5	1.915237
P5	O7	1.592033
P5	O6	1.641628
O6	C11	1.362903
O7	C12	1.441299
C8	H19	1.090868
C8	C9	1.520615
C8	H20	1.089699
C9	H22	1.094157
C9	H21	1.092874
C9	C10	1.519387
C10	H24	1.089697
C10	H23	1.089414
C10	H25	1.089744
C11	C13	1.390874
C11	C14	1.385943
C12	H26	1.089910
C12	H27	1.092105
C12	C15	1.509503
C13	C16	1.385330
C14	H28	1.081633
C14	C17	1.383995
C15	H30	1.089522
C15	H31	1.090399
C15	H29	1.089226
C16	H32	1.080519
C16	C18	1.384640
C17	H33	1.080556
C17	C18	1.385198

Total SCF energy

	Value	Units
Total Energy	-2636.99062368	Eh
Nuclear Repulsion	2156.26640229	Eh
Electronic Energy	-4793.25702597	Eh
One Electron Energy	-7924.29197778	Eh
Two Electron Energy	3131.03495181	Eh
Potential Energy	-5268.04654729	Eh
Kinetic Energy	2631.05592361	Eh
Virial Ratio	2.00225563
Dispersion correction	-0.018866953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79582	-26.16525	0.63057
y	-12.73610	12.34770	-0.38841
z	4.50266	-4.75737	-0.25471
μ [Debye]			1.99065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99062368	Eh
Final Single Point Energy	-2637.00949063
Nuclear Repulsion	2156.26640229	Eh
Dispersion correction	-0.018866953	Eh

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