Profenofos_CONF771_gas

Title:	Profenofos_CONF771_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395600
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_CONF771_gas
Br	4.275574	-1.094508	-0.248643
Cl	0.074261	0.731063	2.802961
S	-2.753394	-0.802835	0.954935
P	-2.430885	0.815732	-0.285598
O	-1.083333	1.574917	0.261018
O	-3.521680	1.830635	0.258636
O	-2.366809	0.509793	-1.727004
C	-2.410244	-2.183934	-0.198147
C	-0.935929	-2.525331	-0.317476
C	-0.713601	-3.742405	-1.204321
C	0.131712	0.979338	0.121349
C	-3.635332	3.173258	-0.244629
C	0.793339	0.525713	1.257983
C	0.726019	0.825639	-1.121951
C	-4.453974	3.228582	-1.513822
C	2.033239	-0.085190	1.153136
C	1.962974	0.214925	-1.238177
C	2.604366	-0.244664	-0.098794
H	-2.850625	-1.949078	-1.166145
H	-2.970904	-3.020049	0.224319
H	-0.396865	-1.672852	-0.732707
H	-0.520089	-2.701090	0.676533
H	-1.213553	-4.627687	-0.808470
H	-1.089707	-3.571700	-2.213655
H	0.348335	-3.972649	-1.284457
H	-4.117896	3.733259	0.554858
H	-2.645506	3.609589	-0.394385
H	0.210474	1.179431	-2.003387
H	-5.443783	2.801131	-1.362080
H	-4.580896	4.268225	-1.817280
H	-3.969278	2.694069	-2.328394
H	2.531904	-0.434948	2.045688
H	2.412906	0.096341	-2.213456

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	1.880858
Cl2	C13	1.716449
S3	P4	2.064629
S3	C8	1.831607
P4	O5	1.640441
P4	O6	1.586207
P4	O7	1.474909
O5	C11	1.360351
O6	C12	1.438342
C8	H20	1.091744
C8	H19	1.089088
C8	C9	1.518024
C9	H21	1.090746
C9	C10	1.522233
C9	H22	1.091727
C10	H25	1.089561
C10	H23	1.091043
C10	H24	1.090574
C11	C14	1.386585
C11	C13	1.391209
C12	H27	1.092047
C12	H26	1.088875
C12	C15	1.511319
C13	C16	1.386199
C14	C17	1.384391
C14	H28	1.080687
C15	H29	1.088789
C15	H31	1.088192
C15	H30	1.090437
C16	H32	1.080577
C16	C18	1.385261
C17	H33	1.080588
C17	C18	1.385929

Total SCF energy

	Value	Units
Total Energy	-4428.04577494	Eh
Nuclear Repulsion	2287.14662217	Eh
Electronic Energy	-6715.19239711	Eh
One Electron Energy	-10686.08138369	Eh
Two Electron Energy	3970.88898658	Eh
Potential Energy	-8847.52037730	Eh
Kinetic Energy	4419.47460235	Eh
Virial Ratio	2.00193941
Dispersion correction	-0.018564893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.42841	60.17991	-0.24850
y	5.19279	-5.00792	0.18487
z	-13.46743	13.27502	-0.19241
μ [Debye]			0.92681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04577494	Eh
Final Single Point Energy	-4428.06433984
Nuclear Repulsion	2287.14662217	Eh
Dispersion correction	-0.018564893	Eh

Report data

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