Profenofos_CONF820_gas

Title:	Profenofos_CONF820_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395577
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_CONF820_gas
Br	4.766609	-0.251477	-0.472051
Cl	0.386033	0.665511	2.732585
S	-1.986870	-1.400051	0.899113
P	-2.215956	0.291358	-0.261265
O	-1.006159	1.261658	0.252800
O	-3.443748	1.056028	0.397281
O	-2.236410	0.080125	-1.721853
C	-2.258292	-2.723191	-0.340551
C	-3.679217	-3.259163	-0.358294
C	-4.726098	-2.245994	-0.790576
C	0.294269	0.903988	0.053772
C	-3.951047	2.267248	-0.192151
C	1.079898	0.609519	1.163215
C	0.853062	0.848627	-1.213582
C	-5.014923	1.975258	-1.225266
C	2.415457	0.273080	1.012465
C	2.185946	0.508536	-1.376731
C	2.957184	0.220362	-0.261699
H	-1.553094	-3.504085	-0.054713
H	-1.955239	-2.348191	-1.317115
H	-3.687511	-4.111314	-1.044802
H	-3.930425	-3.659709	0.626457
H	-5.704642	-2.718099	-0.874786
H	-4.818859	-1.435020	-0.067819
H	-4.480114	-1.806064	-1.757200
H	-4.357096	2.840401	0.640459
H	-3.138209	2.857062	-0.623689
H	0.241035	1.073746	-2.075798
H	-4.605441	1.429661	-2.073565
H	-5.829742	1.392319	-0.797105
H	-5.431831	2.912957	-1.594198
H	3.011220	0.047754	1.885626
H	2.610713	0.467365	-2.369693

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	1.881728
Cl2	C13	1.716830
S3	P4	2.063934
S3	C8	1.833340
P4	O7	1.475925
P4	O5	1.633816
P4	O6	1.589301
O5	C11	1.363324
O6	C12	1.439387
C8	C9	1.518752
C8	H19	1.090322
C8	H20	1.089102
C9	H22	1.092372
C9	H21	1.094314
C9	C10	1.519651
C10	H25	1.090142
C10	H23	1.089735
C10	H24	1.090257
C11	C13	1.390967
C11	C14	1.386182
C12	H27	1.093074
C12	H26	1.089321
C12	C15	1.511429
C13	C16	1.385509
C14	C17	1.385229
C14	H28	1.081051
C15	H30	1.089527
C15	H29	1.088560
C15	H31	1.090506
C16	H32	1.080794
C16	C18	1.385547
C17	H33	1.080785
C17	C18	1.386055

Total SCF energy

	Value	Units
Total Energy	-4428.04601017	Eh
Nuclear Repulsion	2248.41670313	Eh
Electronic Energy	-6676.46271330	Eh
One Electron Energy	-10608.81067712	Eh
Two Electron Energy	3932.34796382	Eh
Potential Energy	-8847.51062789	Eh
Kinetic Energy	4419.46461772	Eh
Virial Ratio	2.00194173
Dispersion correction	-0.017359723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.72147	82.98457	-0.73690
y	-4.84269	4.79964	-0.04305
z	-9.94047	9.69513	-0.24533
μ [Debye]			1.97716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04601017	Eh
Final Single Point Energy	-4428.06336989
Nuclear Repulsion	2248.41670313	Eh
Dispersion correction	-0.017359723	Eh

Report data

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