Profenofos_CONF808_octanol

Title:	Profenofos_CONF808_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395408
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_CONF808_octanol
Br	4.732906	1.765012	0.256123
Cl	0.414811	-1.228096	1.912203
S	-3.282740	-1.606400	-1.176665
P	-1.880510	-0.115908	-1.033265
O	-0.505938	-0.968926	-0.863747
O	-1.958714	0.574778	0.399225
O	-1.938126	0.798235	-2.192161
C	-3.013676	-2.571216	0.364631
C	-4.248666	-3.409041	0.656930
C	-5.475426	-2.594515	1.032898
C	0.674283	-0.321017	-0.613591
C	-2.708716	1.790281	0.614720
C	1.227609	-0.371920	0.660335
C	1.340931	0.348167	-1.626170
C	-4.200580	1.594123	0.496381
C	2.439781	0.244945	0.927329
C	2.552656	0.969791	-1.374758
C	3.087475	0.918453	-0.097024
H	-2.815918	-1.885784	1.188438
H	-2.139575	-3.203015	0.217578
H	-4.468737	-4.062983	-0.190977
H	-3.981242	-4.070043	1.485370
H	-5.810862	-1.952016	0.217849
H	-6.307319	-3.249956	1.291892
H	-5.275708	-1.959044	1.897222
H	-2.439695	2.101416	1.622878
H	-2.357627	2.559023	-0.075556
H	0.921122	0.369589	-2.623079
H	-4.559073	0.804246	1.157054
H	-4.698140	2.521051	0.784599
H	-4.509738	1.363345	-0.523530
H	2.855586	0.195950	1.924798
H	3.061646	1.483993	-2.178285

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	1.883831
Cl2	C13	1.720712
S3	C8	1.838167
S3	P4	2.051433
P4	O5	1.626599
P4	O6	1.592228
P4	O7	1.477165
O5	C11	1.369411
O6	C12	1.444434
C8	H19	1.089763
C8	C9	1.520720
C8	H20	1.088507
C9	C10	1.519784
C9	H21	1.093169
C9	H22	1.093047
C10	H25	1.091223
C10	H24	1.090287
C10	H23	1.090700
C11	C14	1.384754
C11	C13	1.389837
C12	H27	1.091196
C12	H26	1.088834
C12	C15	1.509351
C13	C16	1.386062
C14	C17	1.384883
C14	H28	1.081909
C15	H31	1.090438
C15	H29	1.090372
C15	H30	1.090794
C16	H32	1.081776
C16	C18	1.386513
C17	C18	1.386099
C17	H33	1.081263

Solvation input


CPCM Dielectric	-0.02074858Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06672000	Eh
Nuclear Repulsion	2235.10559921	Eh
Electronic Energy	-6663.17231921	Eh
One Electron Energy	-10582.27884164	Eh
Two Electron Energy	3919.10652243	Eh
Potential Energy	-8847.48905210	Eh
Kinetic Energy	4419.42233210	Eh
Virial Ratio	2.00195600
Dispersion correction	-0.017582302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.79842	82.07093	-0.72749
y	-23.00526	22.56538	-0.43988
z	1.82234	-0.21823	1.60411
μ [Debye]			4.61453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06672	Eh
Final Single Point Energy	-4428.0843023
CPCM Dielectric	-0.02074858	Eh
Nuclear Repulsion	2235.10559921	Eh
Dispersion correction	-0.017582302	Eh

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