Prothiofos_CONF718_gas

Title:	Prothiofos_CONF718_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394295
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_CONF718_gas
Cl	-1.201106	1.858802	2.052047
Cl	-4.832992	0.614141	-1.702522
S	2.261225	-1.614872	-1.033289
S	3.081529	0.409066	1.600046
P	1.837069	-0.005034	0.214232
O	0.353764	-0.283408	0.868605
O	1.552482	1.062248	-0.937384
C	3.037627	-2.753193	0.167746
C	2.099066	-3.356644	1.198819
C	0.939836	-4.140843	0.608884
C	-0.826857	-0.082599	0.223550
C	1.436897	2.467336	-0.641227
C	-1.684114	0.901651	0.707835
C	-1.222289	-0.843339	-0.866573
C	0.452575	3.075718	-1.608971
C	-2.921322	1.117130	0.122271
C	-2.451987	-0.631409	-1.465340
C	-3.295394	0.348001	-0.966842
H	3.857565	-2.214431	0.643486
H	3.473153	-3.528813	-0.465744
H	2.705871	-4.016155	1.825966
H	1.730871	-2.573623	1.864168
H	1.289777	-4.934970	-0.052897
H	0.346032	-4.603931	1.396043
H	0.273095	-3.500209	0.032578
H	1.111551	2.621006	0.390098
H	2.427263	2.913568	-0.742622
H	-0.564068	-1.611881	-1.248177
H	0.375923	4.146789	-1.421917
H	0.770820	2.936954	-2.641419
H	-0.540032	2.641444	-1.491695
H	-3.578913	1.880153	0.513735
H	-2.751563	-1.229561	-2.313946

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	1.719401
Cl2	C18	1.725185
S3	P5	2.080335
S3	C8	1.827857
S4	P5	1.908046
P5	O7	1.595713
P5	O6	1.644959
O6	C11	1.360252
O7	C12	1.440604
C8	H19	1.090363
C8	H20	1.092053
C8	C9	1.519263
C9	H21	1.093837
C9	H22	1.091503
C9	C10	1.518817
C10	H23	1.091353
C10	H25	1.089534
C10	H24	1.089345
C11	C14	1.386889
C11	C13	1.392182
C12	C15	1.508492
C12	H26	1.092289
C12	H27	1.090976
C13	C16	1.385641
C14	H28	1.081450
C14	C17	1.384050
C15	H30	1.089259
C15	H31	1.089778
C15	H29	1.089981
C16	C18	1.384795
C16	H32	1.080682
C17	C18	1.385308
C17	H33	1.080585

Total SCF energy

	Value	Units
Total Energy	-2636.98958917	Eh
Nuclear Repulsion	2163.85161429	Eh
Electronic Energy	-4800.84120347	Eh
One Electron Energy	-7938.97467154	Eh
Two Electron Energy	3138.13346808	Eh
Potential Energy	-5268.03880554	Eh
Kinetic Energy	2631.04921637	Eh
Virial Ratio	2.00225780
Dispersion correction	-0.020038782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.50724	-16.71832	-0.21108
y	-13.75847	13.38985	-0.36862
z	-4.22414	3.56534	-0.65880
μ [Debye]			1.99244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.98958917	Eh
Final Single Point Energy	-2637.00962796
Nuclear Repulsion	2163.85161429	Eh
Dispersion correction	-0.020038782	Eh

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