Prothiofos_CONF75_gas

Title:	Prothiofos_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394292
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_CONF75_gas
Cl	-1.733286	-0.414523	2.429990
Cl	-4.793951	-0.246567	-1.974727
S	1.672645	-1.107254	-0.754156
S	2.925300	0.693424	1.872605
P	1.740048	0.640987	0.377709
O	0.210838	0.982638	0.808989
O	1.942040	1.743356	-0.774269
C	2.196449	-2.352760	0.478495
C	1.127412	-2.715208	1.492992
C	-0.136891	-3.294757	0.881714
C	-0.918157	0.687855	0.109809
C	3.241006	1.979542	-1.332546
C	-1.943858	0.030328	0.783749
C	-1.108949	1.057614	-1.213530
C	3.158635	3.194991	-2.223404
C	-3.139395	-0.258178	0.146840
C	-2.298067	0.768664	-1.860383
C	-3.306803	0.110752	-1.177125
H	3.099310	-1.979889	0.962093
H	2.473777	-3.216196	-0.129872
H	1.573397	-3.443101	2.177262
H	0.892721	-1.840356	2.102229
H	-0.857106	-3.555242	1.656185
H	-0.620791	-2.585968	0.209065
H	0.077149	-4.199498	0.309818
H	3.958638	2.134981	-0.523553
H	3.557372	1.098304	-1.897519
H	-0.332040	1.590809	-1.742009
H	2.457168	3.045686	-3.043688
H	2.852426	4.076434	-1.661526
H	4.138954	3.395582	-2.655090
H	-3.926870	-0.767776	0.683357
H	-2.437808	1.061124	-2.891229

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	1.718238
Cl2	C18	1.724951
S3	C8	1.828957
S3	P5	2.083749
S4	P5	1.908477
P5	O7	1.607194
P5	O6	1.625180
O6	C11	1.360287
O7	C12	1.433447
C8	H19	1.089981
C8	H20	1.092036
C8	C9	1.517700
C9	H22	1.091611
C9	H21	1.094055
C9	C10	1.519210
C10	H23	1.089205
C10	H24	1.090412
C10	H25	1.091528
C11	C13	1.392336
C11	C14	1.387209
C12	H27	1.093555
C12	H26	1.092532
C12	C15	1.509215
C13	C16	1.384990
C14	C17	1.384165
C14	H28	1.080359
C15	H30	1.089226
C15	H31	1.089777
C15	H29	1.089593
C16	H32	1.080582
C16	C18	1.384564
C17	H33	1.080603
C17	C18	1.384644

Total SCF energy

	Value	Units
Total Energy	-2636.99261488	Eh
Nuclear Repulsion	2159.86841110	Eh
Electronic Energy	-4796.86102598	Eh
One Electron Energy	-7931.16108911	Eh
Two Electron Energy	3134.30006313	Eh
Potential Energy	-5268.03618525	Eh
Kinetic Energy	2631.04357038	Eh
Virial Ratio	2.00226110
Dispersion correction	-0.019454209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.45702	-23.01007	0.44694
y	-4.86244	4.58145	-0.28099
z	-7.35245	6.23519	-1.11726
μ [Debye]			3.14092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99261488	Eh
Final Single Point Energy	-2637.01206909
Nuclear Repulsion	2159.8684111	Eh
Dispersion correction	-0.019454209	Eh

Report data

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