Profenofos_CONF780_gas

Title:	Profenofos_CONF780_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395595
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_CONF780_gas
Br	4.316851	-1.244869	-0.208255
Cl	0.134723	0.814491	2.723810
S	-2.799172	-0.524909	0.834461
P	-2.265135	1.004854	-0.460795
O	-0.917915	1.690820	0.136303
O	-3.226721	2.206544	-0.069306
O	-2.184411	0.585808	-1.871190
C	-2.475682	-1.999842	-0.197123
C	-1.019012	-2.426457	-0.213362
C	-0.831335	-3.730982	-0.975033
C	0.266194	1.022590	0.040436
C	-4.583086	2.222904	-0.534258
C	0.877265	0.553130	1.198489
C	0.879870	0.820841	-1.187038
C	-5.122122	3.622343	-0.362930
C	2.089280	-0.117860	1.130103
C	2.086634	0.147963	-1.266613
C	2.680407	-0.322958	-0.106000
H	-2.851814	-1.813178	-1.201908
H	-3.101421	-2.773896	0.251801
H	-0.415263	-1.645091	-0.677865
H	-0.656985	-2.531017	0.811487
H	-1.162887	-3.638179	-2.010035
H	0.218434	-4.022270	-0.991156
H	-1.392624	-4.547813	-0.518437
H	-4.621705	1.920905	-1.583535
H	-5.166774	1.502792	0.045112
H	0.405581	1.190159	-2.085291
H	-5.094576	3.934595	0.680200
H	-4.552089	4.339042	-0.952667
H	-6.158281	3.657705	-0.698789
H	2.551477	-0.476317	2.039017
H	2.551784	-0.006550	-2.229881

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	1.881044
Cl2	C13	1.716474
S3	P4	2.074381
S3	C8	1.828726
P4	O7	1.473543
P4	O6	1.588071
P4	O5	1.625447
O5	C11	1.363025
O6	C12	1.433937
C8	C9	1.517943
C8	H20	1.091898
C8	H19	1.088996
C9	H21	1.091242
C9	C10	1.522219
C9	H22	1.091930
C10	H24	1.089552
C10	H25	1.091209
C10	H23	1.090765
C11	C13	1.391002
C11	C14	1.387081
C12	H27	1.093125
C12	C15	1.509418
C12	H26	1.092555
C13	C16	1.387042
C14	C17	1.383971
C14	H28	1.080835
C15	H29	1.089211
C15	H31	1.089806
C15	H30	1.089213
C16	C18	1.385441
C16	H32	1.080853
C17	H33	1.080798
C17	C18	1.386130

Total SCF energy

	Value	Units
Total Energy	-4428.04767940	Eh
Nuclear Repulsion	2273.51785321	Eh
Electronic Energy	-6701.56553260	Eh
One Electron Energy	-10658.76947570	Eh
Two Electron Energy	3957.20394310	Eh
Potential Energy	-8847.51915049	Eh
Kinetic Energy	4419.47147109	Eh
Virial Ratio	2.00194055
Dispersion correction	-0.018121118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.85731	65.08576	-0.77156
y	4.98859	-5.27580	-0.28721
z	-10.08871	9.98958	-0.09913
μ [Debye]			2.10772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0476794	Eh
Final Single Point Energy	-4428.06580051
Nuclear Repulsion	2273.51785321	Eh
Dispersion correction	-0.018121118	Eh

Report data

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