Profenofos_CONF825_gas

Title:	Profenofos_CONF825_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395574
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_CONF825_gas
Br	4.751789	-0.627845	-0.161369
Cl	0.438710	2.055758	1.968496
S	-2.150187	-0.539257	1.163748
P	-2.167916	0.490834	-0.642076
O	-0.868303	1.457424	-0.559360
O	-3.231268	1.663707	-0.518502
O	-2.251704	-0.392986	-1.819652
C	-2.272179	-2.267128	0.575907
C	-3.680392	-2.687020	0.197227
C	-3.738013	-4.159299	-0.187209
C	0.384872	0.929881	-0.473689
C	-4.588361	1.487406	-0.946840
C	1.134118	1.170895	0.672596
C	0.940121	0.203399	-1.515307
C	-5.477720	1.013015	0.180765
C	2.436651	0.708469	0.771665
C	2.238594	-0.269067	-1.424286
C	2.979343	-0.009797	-0.282013
H	-1.904771	-2.854737	1.419781
H	-1.577025	-2.410719	-0.249557
H	-4.355051	-2.491316	1.034001
H	-4.022555	-2.077286	-0.640300
H	-3.426472	-4.802091	0.637663
H	-4.750473	-4.450293	-0.465878
H	-3.089496	-4.371924	-1.037879
H	-4.906222	2.467444	-1.301593
H	-4.628578	0.802097	-1.796491
H	0.355728	0.017984	-2.406045
H	-5.421859	1.685047	1.036266
H	-6.512722	0.987011	-0.161168
H	-5.211304	0.012403	0.518591
H	3.007609	0.909617	1.667130
H	2.663350	-0.830283	-2.244441

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	1.880985
Cl2	C13	1.716372
S3	P4	2.079039
S3	C8	1.829201
P4	O7	1.474735
P4	O5	1.621768
P4	O6	1.587961
O5	C11	1.362383
O6	C12	1.433965
C8	C9	1.517489
C8	H20	1.088691
C8	H19	1.091969
C9	H21	1.092545
C9	C10	1.522733
C9	H22	1.091010
C10	H25	1.090607
C10	H24	1.089683
C10	H23	1.091171
C11	C14	1.386018
C11	C13	1.390477
C12	H27	1.092324
C12	H26	1.089660
C12	C15	1.512448
C13	C16	1.385729
C14	H28	1.081345
C14	C17	1.384753
C15	H31	1.089187
C15	H29	1.089325
C15	H30	1.090332
C16	H32	1.080884
C16	C18	1.385878
C17	H33	1.080757
C17	C18	1.385900

Total SCF energy

	Value	Units
Total Energy	-4428.04630403	Eh
Nuclear Repulsion	2235.21080321	Eh
Electronic Energy	-6663.25710724	Eh
One Electron Energy	-10582.20043741	Eh
Two Electron Energy	3918.94333017	Eh
Potential Energy	-8847.51687959	Eh
Kinetic Energy	4419.47057557	Eh
Virial Ratio	2.00194044
Dispersion correction	-0.017071739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.86042	82.85167	-1.00875
y	-13.64415	13.11324	-0.53091
z	-4.35376	4.44333	0.08957
μ [Debye]			2.90641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04630403	Eh
Final Single Point Energy	-4428.06337577
Nuclear Repulsion	2235.21080321	Eh
Dispersion correction	-0.017071739	Eh

Report data

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