Profenofos_CONF641_water

Title:	Profenofos_CONF641_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395192
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_water
Br	4.429851	-0.712722	-0.201941
Cl	-0.020119	0.678353	2.727736
S	-2.555083	-1.046481	0.887218
P	-2.457572	0.575284	-0.386184
O	-1.176348	1.425798	0.159644
O	-3.626212	1.525563	0.104001
O	-2.402817	0.264006	-1.834610
C	-2.892123	-2.439408	-0.267112
C	-1.690315	-3.348701	-0.443496
C	-0.472844	-2.679358	-1.054086
C	0.092148	0.924704	0.048368
C	-4.172401	2.573936	-0.738231
C	0.759960	0.531807	1.201846
C	0.725819	0.833604	-1.179398
C	-3.224457	3.731966	-0.920517
C	2.053015	0.038754	1.134317
C	2.017546	0.341453	-1.263074
C	2.667142	-0.056755	-0.104562
H	-3.235312	-2.037516	-1.218319
H	-3.726420	-2.979209	0.178284
H	-1.427630	-3.799436	0.515771
H	-2.021920	-4.170684	-1.084013
H	0.309903	-3.412876	-1.246986
H	-0.713197	-2.193974	-2.000672
H	-0.051305	-1.926906	-0.387170
H	-4.466191	2.145678	-1.697072
H	-5.076111	2.889812	-0.221566
H	0.217606	1.160553	-2.076189
H	-2.346208	3.462446	-1.507105
H	-3.746089	4.523462	-1.459139
H	-2.899152	4.139462	0.036214
H	2.556980	-0.263570	2.042055
H	2.496787	0.278665	-2.229988

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	1.883326
Cl2	C13	1.719982
S3	P4	2.064263
S3	C8	1.840195
P4	O6	1.583992
P4	O7	1.482508
P4	O5	1.631820
O5	C11	1.368415
O6	C12	1.451469
C8	H20	1.088951
C8	H19	1.088159
C8	C9	1.517322
C9	H21	1.091952
C9	H22	1.093563
C9	C10	1.517589
C10	H25	1.090255
C10	H24	1.090593
C10	H23	1.089932
C11	C13	1.389551
C11	C14	1.384647
C12	C15	1.507601
C12	H27	1.087847
C12	H26	1.090456
C13	C16	1.385515
C14	C17	1.384837
C14	H28	1.081393
C15	H31	1.089592
C15	H30	1.090266
C15	H29	1.089976
C16	H32	1.081374
C16	C18	1.386036
C17	H33	1.080989
C17	C18	1.386613

Solvation input


CPCM Dielectric	-0.02283576Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05336430	Eh
Nuclear Repulsion	2294.86233424	Eh
Electronic Energy	-6722.91569854	Eh
One Electron Energy	-10702.52094909	Eh
Two Electron Energy	3979.60525055	Eh
Potential Energy	-8847.49133215	Eh
Kinetic Energy	4419.43796785	Eh
Virial Ratio	2.00194943
Dispersion correction	-0.019012384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.61813	60.98755	-0.63058
y	3.18039	-3.21385	-0.03346
z	-13.19470	12.80473	-0.38996
μ [Debye]			1.88645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0533643	Eh
Final Single Point Energy	-4428.07237668
CPCM Dielectric	-0.02283576	Eh
Nuclear Repulsion	2294.86233424	Eh
Dispersion correction	-0.019012384	Eh

Report data

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