Profenofos_CONF764_gas

Title:	Profenofos_CONF764_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395602
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_CONF764_gas
Br	4.708671	1.916738	0.530521
Cl	1.155166	-2.109469	-0.673401
S	-3.386889	-1.556282	0.763989
P	-1.919861	-0.193264	0.289340
O	-0.659652	-0.712417	1.181043
O	-2.366833	1.091200	1.129476
O	-1.622281	0.011922	-1.137682
C	-2.994859	-2.873645	-0.451397
C	-3.618283	-2.644676	-1.816468
C	-3.301420	-3.793970	-2.764311
C	0.552246	-0.103000	1.022089
C	-3.082293	2.158693	0.485024
C	1.506177	-0.660177	0.178642
C	0.853364	1.052138	1.724993
C	-2.133336	3.197524	-0.065036
C	2.749854	-0.065693	0.034481
C	2.091355	1.656493	1.589136
C	3.029471	1.095720	0.736613
H	-3.378956	-3.785463	0.009284
H	-1.911950	-2.985304	-0.515883
H	-4.699505	-2.536763	-1.706396
H	-3.245477	-1.707480	-2.229351
H	-2.226256	-3.897302	-2.916762
H	-3.676283	-4.745883	-2.384580
H	-3.755216	-3.628605	-3.741086
H	-3.728518	1.767098	-0.304571
H	-3.726540	2.580564	1.255847
H	0.112044	1.472508	2.390449
H	-2.702155	4.030496	-0.479489
H	-1.484176	3.592637	0.716064
H	-1.513635	2.783780	-0.858804
H	3.480108	-0.509756	-0.627127
H	2.314186	2.556686	2.144148

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	1.880494
Cl2	C13	1.717450
S3	P4	2.057980
S3	C8	1.834747
P4	O5	1.628736
P4	O7	1.472089
P4	O6	1.598581
O5	C11	1.365779
O6	C12	1.437617
C8	C9	1.518059
C8	H19	1.091407
C8	H20	1.090559
C9	H22	1.089859
C9	H21	1.092155
C9	C10	1.523051
C10	H23	1.090824
C10	H25	1.089663
C10	H24	1.091264
C11	C14	1.385312
C11	C13	1.389904
C12	H27	1.089586
C12	H26	1.092892
C12	C15	1.510713
C13	C16	1.385975
C14	C17	1.384313
C14	H28	1.081248
C15	H29	1.090490
C15	H30	1.089789
C15	H31	1.088706
C16	H32	1.080827
C16	C18	1.385661
C17	C18	1.386118
C17	H33	1.080759

Total SCF energy

	Value	Units
Total Energy	-4428.04556223	Eh
Nuclear Repulsion	2234.35778706	Eh
Electronic Energy	-6662.40334929	Eh
One Electron Energy	-10580.57785165	Eh
Two Electron Energy	3918.17450236	Eh
Potential Energy	-8847.51193664	Eh
Kinetic Energy	4419.46637441	Eh
Virial Ratio	2.00194123
Dispersion correction	-0.017071154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.43784	71.66386	-0.77398
y	-19.52671	19.83011	0.30340
z	-13.43944	13.72055	0.28112
μ [Debye]			2.23060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04556223	Eh
Final Single Point Energy	-4428.06263338
Nuclear Repulsion	2234.35778706	Eh
Dispersion correction	-0.017071154	Eh

Report data

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