Prothiofos_CONF465_gas

Title:	Prothiofos_CONF465_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394345
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_CONF465_gas
Cl	-1.212798	2.763620	0.315559
Cl	-5.184698	-0.832590	0.134322
S	2.100406	-1.574638	-1.021957
S	1.322842	0.391310	1.686651
P	1.603745	0.270229	-0.204000
O	0.322544	0.701645	-1.134329
O	2.705010	1.219474	-0.852852
C	2.696553	-2.538317	0.416386
C	1.781702	-3.707503	0.745891
C	0.423271	-3.299788	1.290865
C	-0.949867	0.328753	-0.819004
C	2.768966	2.613965	-0.492981
C	-1.784126	1.208614	-0.137745
C	-1.441415	-0.904729	-1.216301
C	3.943975	2.862993	0.421032
C	-3.091137	0.853818	0.153925
C	-2.744793	-1.270649	-0.928741
C	-3.559487	-0.389009	-0.237465
H	2.793347	-1.861953	1.266762
H	3.694339	-2.882381	0.145357
H	1.662672	-4.340651	-0.136921
H	2.305181	-4.320432	1.485804
H	0.521301	-2.712892	2.203457
H	-0.132295	-2.692384	0.576732
H	-0.180412	-4.178360	1.517363
H	2.870588	3.157807	-1.432195
H	1.837978	2.937620	-0.022090
H	-0.794201	-1.579391	-1.760288
H	4.878195	2.537931	-0.036320
H	4.025722	3.929735	0.632091
H	3.816770	2.339931	1.368157
H	-3.732095	1.542897	0.684826
H	-3.120657	-2.234257	-1.241462

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	1.717540
Cl2	C18	1.725196
S3	C8	1.831092
S3	P5	2.078283
S4	P5	1.915236
P5	O7	1.592124
P5	O6	1.641069
O6	C11	1.362904
O7	C12	1.441597
C8	H19	1.090861
C8	C9	1.520698
C8	H20	1.089685
C9	H22	1.094159
C9	H21	1.092887
C9	C10	1.519396
C10	H24	1.089761
C10	H23	1.089441
C10	H25	1.089781
C11	C13	1.390776
C11	C14	1.385981
C12	H27	1.092350
C12	H26	1.090052
C12	C15	1.509331
C13	C16	1.385363
C14	H28	1.081655
C14	C17	1.383973
C15	H30	1.090489
C15	H31	1.089413
C15	H29	1.089772
C16	H32	1.080515
C16	C18	1.384614
C17	H33	1.080559
C17	C18	1.385236

Total SCF energy

	Value	Units
Total Energy	-2636.99065297	Eh
Nuclear Repulsion	2155.73072201	Eh
Electronic Energy	-4792.72137498	Eh
One Electron Energy	-7923.22136895	Eh
Two Electron Energy	3130.49999397	Eh
Potential Energy	-5268.04562668	Eh
Kinetic Energy	2631.05497371	Eh
Virial Ratio	2.00225601
Dispersion correction	-0.018846090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.94388	-26.30490	0.63898
y	-12.73694	12.34720	-0.38974
z	4.61459	-4.86248	-0.24789
μ [Debye]			2.00406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99065297	Eh
Final Single Point Energy	-2637.00949906
Nuclear Repulsion	2155.73072201	Eh
Dispersion correction	-0.018846090	Eh

Report data

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