Prothiofos_CONF282_gas

Title:	Prothiofos_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394399
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_CONF282_gas
Cl	-0.389972	1.670221	-2.032609
Cl	-4.428007	-1.520566	-0.501236
S	2.211842	-0.595390	-0.998869
S	2.276607	-0.601166	2.419590
P	2.048585	0.422469	0.822949
O	0.613426	1.210221	0.670926
O	3.026789	1.668346	0.724401
C	2.405167	-2.329810	-0.459086
C	1.082383	-3.020660	-0.184413
C	1.291921	-4.474482	0.214823
C	-0.545611	0.546820	0.411792
C	3.044762	2.598116	-0.371163
C	-1.138077	0.683664	-0.839216
C	-1.168185	-0.224637	1.380855
C	2.365509	3.894272	0.002837
C	-2.335581	0.049822	-1.125929
C	-2.363926	-0.865262	1.104648
C	-2.937231	-0.726325	-0.148852
H	3.061689	-2.350774	0.410885
H	2.936022	-2.804474	-1.286864
H	0.560116	-2.492050	0.614731
H	0.446480	-2.957232	-1.069916
H	1.897234	-4.551903	1.118933
H	0.339225	-4.963973	0.414363
H	1.793856	-5.041465	-0.570753
H	4.098705	2.760114	-0.596196
H	2.585916	2.165510	-1.264305
H	-0.710965	-0.317698	2.356399
H	2.500708	4.616102	-0.803247
H	1.296861	3.759638	0.156565
H	2.797843	4.319332	0.907833
H	-2.789009	0.162387	-2.100306
H	-2.846420	-1.465771	1.862390

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	1.719634
Cl2	C18	1.725516
S3	C8	1.826733
S3	P5	2.093254
S4	P5	1.910258
P5	O7	1.587074
P5	O6	1.644185
O6	C11	1.360374
O7	C12	1.437030
C8	H19	1.090096
C8	H20	1.091938
C8	C9	1.517391
C9	C10	1.522135
C9	H22	1.092022
C9	H21	1.091248
C10	H25	1.091118
C10	H23	1.090785
C10	H24	1.089517
C11	C13	1.390958
C11	C14	1.386300
C12	C15	1.510391
C12	H27	1.093339
C12	H26	1.089807
C13	C16	1.384910
C14	H28	1.081386
C14	C17	1.384373
C15	H31	1.089315
C15	H30	1.088011
C15	H29	1.090453
C16	H32	1.080592
C16	C18	1.385304
C17	H33	1.080548
C17	C18	1.385368

Total SCF energy

	Value	Units
Total Energy	-2636.99141609	Eh
Nuclear Repulsion	2178.02379127	Eh
Electronic Energy	-4815.01520736	Eh
One Electron Energy	-7967.41585574	Eh
Two Electron Energy	3152.40064837	Eh
Potential Energy	-5268.03991177	Eh
Kinetic Energy	2631.04849568	Eh
Virial Ratio	2.00225877
Dispersion correction	-0.019556294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.10396	-18.09185	0.01211
y	-8.19909	8.17568	-0.02341
z	2.67974	-3.44385	-0.76411
μ [Debye]			1.94337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99141609	Eh
Final Single Point Energy	-2637.01097238
Nuclear Repulsion	2178.02379127	Eh
Dispersion correction	-0.019556294	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License