Prothiofos_CONF74_gas

Title:	Prothiofos_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394293
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_CONF74_gas
Cl	-1.750267	-0.462298	2.401301
Cl	-4.775081	-0.188444	-2.022084
S	1.668900	-1.093572	-0.749832
S	2.919947	0.677775	1.897562
P	1.734739	0.642828	0.402151
O	0.204158	0.982512	0.832191
O	1.941168	1.755248	-0.739140
C	2.202161	-2.348445	0.469486
C	1.140887	-2.722524	1.488033
C	-0.115450	-3.323609	0.881229
C	-0.919054	0.702310	0.117234
C	3.242659	1.988735	-1.292425
C	-1.947407	0.022930	0.764920
C	-1.101257	1.107919	-1.196800
C	3.126326	3.092114	-2.315268
C	-3.136280	-0.253476	0.110356
C	-2.284003	0.832356	-1.860827
C	-3.295138	0.151562	-1.204032
H	3.108114	-1.979245	0.949907
H	2.476467	-3.206067	-0.148499
H	1.597630	-3.439981	2.176187
H	0.894442	-1.847773	2.092483
H	-0.595251	-2.635738	0.184192
H	0.107555	-4.243604	0.337853
H	-0.842556	-3.564401	1.655573
H	3.929487	2.266057	-0.489589
H	3.615617	1.068423	-1.751147
H	-0.322611	1.658664	-1.704107
H	2.760707	4.013455	-1.863278
H	4.107173	3.295256	-2.744463
H	2.456878	2.815138	-3.129202
H	-3.925803	-0.780796	0.626316
H	-2.416907	1.153323	-2.884068

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	1.718154
Cl2	C18	1.724832
S3	C8	1.829156
S3	P5	2.084822
S4	P5	1.908453
P5	O7	1.607058
P5	O6	1.625730
O6	C11	1.360618
O7	C12	1.433359
C8	H19	1.089892
C8	H20	1.092092
C8	C9	1.517786
C9	H22	1.091460
C9	H21	1.094036
C9	C10	1.519176
C10	H25	1.089161
C10	H23	1.090521
C10	H24	1.091503
C11	C13	1.392323
C11	C14	1.387228
C12	H27	1.093845
C12	H26	1.092330
C12	C15	1.509035
C13	C16	1.385017
C14	C17	1.384108
C14	H28	1.080264
C15	H29	1.089423
C15	H30	1.089741
C15	H31	1.089663
C16	H32	1.080568
C16	C18	1.384524
C17	C18	1.384649
C17	H33	1.080604

Total SCF energy

	Value	Units
Total Energy	-2636.99268590	Eh
Nuclear Repulsion	2160.10986297	Eh
Electronic Energy	-4797.10254887	Eh
One Electron Energy	-7931.63846557	Eh
Two Electron Energy	3134.53591670	Eh
Potential Energy	-5268.03576825	Eh
Kinetic Energy	2631.04308235	Eh
Virial Ratio	2.00226131
Dispersion correction	-0.019444719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.50004	-23.04628	0.45376
y	-5.12914	4.86053	-0.26861
z	-7.44927	6.32577	-1.12350
μ [Debye]			3.15460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9926859	Eh
Final Single Point Energy	-2637.01213062
Nuclear Repulsion	2160.10986297	Eh
Dispersion correction	-0.019444719	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License