Profenofos_CONF72_gas

Title:	Profenofos_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395616
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF72_gas
Br	4.771753	-0.216009	0.250207
Cl	-0.171356	1.145538	2.268845
S	-2.094270	-1.571359	0.696897
P	-2.191613	-0.254349	-0.909708
O	-1.091730	0.863838	-0.464844
O	-3.516703	0.610986	-0.806587
O	-2.002605	-0.880869	-2.224529
C	-2.657183	-3.096869	-0.148439
C	-4.142130	-3.134311	-0.465818
C	-5.038909	-3.038371	0.756906
C	0.229418	0.565863	-0.326199
C	-3.931007	1.306922	0.377408
C	0.809956	0.696043	0.929549
C	1.007823	0.182431	-1.405928
C	-3.635122	2.785597	0.278479
C	2.164138	0.467405	1.108491
C	2.361644	-0.055328	-1.238259
C	2.931548	0.093140	0.016822
H	-2.388177	-3.892714	0.548622
H	-2.053692	-3.221607	-1.045290
H	-4.385368	-2.346485	-1.181778
H	-4.331596	-4.076874	-0.987571
H	-6.088256	-3.125967	0.477118
H	-4.820578	-3.832440	1.472971
H	-4.912135	-2.086290	1.272406
H	-5.003511	1.130640	0.461972
H	-3.461404	0.874570	1.265470
H	0.552038	0.076362	-2.380660
H	-4.047998	3.293609	1.150587
H	-2.565298	2.982310	0.253525
H	-4.091028	3.222184	-0.609075
H	2.600882	0.577602	2.090818
H	2.961687	-0.351278	-2.086825

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.880531
Cl2	C13	1.720097
S3	P4	2.079704
S3	C8	1.832661
P4	O7	1.468675
P4	O5	1.630334
P4	O6	1.585970
O5	C11	1.361412
O6	C12	1.434510
C8	H19	1.091617
C8	C9	1.518947
C8	H20	1.088165
C9	H21	1.091986
C9	H22	1.093869
C9	C10	1.519365
C10	H23	1.089534
C10	H25	1.090078
C10	H24	1.091313
C11	C13	1.389559
C11	C14	1.385189
C12	H27	1.093668
C12	H26	1.090179
C12	C15	1.511230
C13	C16	1.384956
C14	C17	1.384729
C14	H28	1.081246
C15	H30	1.088045
C15	H31	1.089133
C15	H29	1.090466
C16	C18	1.385905
C16	H32	1.080673
C17	C18	1.386384
C17	H33	1.080603

Total SCF energy

	Value	Units
Total Energy	-4428.04702130	Eh
Nuclear Repulsion	2254.96090500	Eh
Electronic Energy	-6683.00792631	Eh
One Electron Energy	-10621.47193919	Eh
Two Electron Energy	3938.46401289	Eh
Potential Energy	-8847.51352428	Eh
Kinetic Energy	4419.46650298	Eh
Virial Ratio	2.00194153
Dispersion correction	-0.017639032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.40568	80.73389	-0.67179
y	-8.84497	8.74428	-0.10069
z	-4.22950	4.93851	0.70901
μ [Debye]			2.49580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0470213	Eh
Final Single Point Energy	-4428.06466034
Nuclear Repulsion	2254.960905	Eh
Dispersion correction	-0.017639032	Eh

Report data

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