Profenofos_CONF641_gas

Title:	Profenofos_CONF641_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395632
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_CONF641_gas
Br	4.451954	-0.736344	-0.108947
Cl	0.010340	0.865105	2.720455
S	-2.468235	-1.028627	0.874155
P	-2.429742	0.592323	-0.409701
O	-1.141122	1.447758	0.112111
O	-3.596937	1.531287	0.118202
O	-2.419815	0.284708	-1.852867
C	-2.876417	-2.395862	-0.281891
C	-1.711607	-3.352390	-0.480015
C	-0.486804	-2.715722	-1.113998
C	0.116836	0.932428	0.032014
C	-4.181948	2.545748	-0.714362
C	0.790165	0.625708	1.209792
C	0.744307	0.731919	-1.187237
C	-3.291033	3.756795	-0.875836
C	2.083682	0.130729	1.171656
C	2.035295	0.233897	-1.237667
C	2.696195	-0.063652	-0.055912
H	-3.195528	-1.967269	-1.230440
H	-3.731842	-2.906128	0.159773
H	-1.443808	-3.810291	0.474995
H	-2.078142	-4.165616	-1.113834
H	0.263590	-3.470379	-1.347339
H	-0.741792	-2.195379	-2.037660
H	-0.022989	-1.992394	-0.444541
H	-4.440179	2.119593	-1.685824
H	-5.108679	2.814841	-0.209523
H	0.214406	0.961939	-2.101318
H	-2.397113	3.532041	-1.456688
H	-3.838890	4.537279	-1.404614
H	-2.983552	4.155377	0.089967
H	2.593685	-0.100856	2.095946
H	2.512684	0.079198	-2.194815

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	1.880962
Cl2	C13	1.716840
S3	P4	2.068151
S3	C8	1.836406
P4	O6	1.588294
P4	O7	1.475620
P4	O5	1.632360
O5	C11	1.361778
O6	C12	1.436848
C8	H20	1.089583
C8	H19	1.088701
C8	C9	1.520191
C9	H21	1.092444
C9	H22	1.094263
C9	C10	1.519020
C10	H25	1.089266
C10	H23	1.089517
C10	H24	1.090379
C11	C13	1.390903
C11	C14	1.385820
C12	C15	1.512097
C12	H27	1.089084
C12	H26	1.091801
C13	C16	1.385512
C14	C17	1.384637
C14	H28	1.081318
C15	H31	1.089122
C15	H30	1.090371
C15	H29	1.089494
C16	C18	1.385597
C16	H32	1.080762
C17	H33	1.080724
C17	C18	1.386315

Total SCF energy

	Value	Units
Total Energy	-4428.04451982	Eh
Nuclear Repulsion	2292.88934986	Eh
Electronic Energy	-6720.93386968	Eh
One Electron Energy	-10697.72280143	Eh
Two Electron Energy	3976.78893175	Eh
Potential Energy	-8847.51887491	Eh
Kinetic Energy	4419.47435509	Eh
Virial Ratio	2.00193918
Dispersion correction	-0.018853268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.19665	61.62229	-0.57435
y	2.88193	-2.86731	0.01462
z	-14.11439	13.81280	-0.30159
μ [Debye]			1.64933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04451982	Eh
Final Single Point Energy	-4428.06337309
Nuclear Repulsion	2292.88934986	Eh
Dispersion correction	-0.018853268	Eh

Report data

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