Profenofos_CONF245_water

Title:	Profenofos_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395312
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_CONF245_water
Br	4.301140	-1.302137	-0.469883
Cl	0.260109	0.964997	2.511998
S	-2.709866	-0.439253	0.880512
P	-2.296365	1.036840	-0.509924
O	-0.883155	1.717851	-0.073615
O	-3.195062	2.278439	-0.107464
O	-2.352395	0.566476	-1.913110
C	-2.562099	-1.960371	-0.136522
C	-1.138346	-2.426611	-0.373120
C	-0.394754	-2.798018	0.898230
C	0.289099	1.018627	-0.181471
C	-4.443157	2.561708	-0.786796
C	0.939564	0.603114	0.973984
C	0.855046	0.762274	-1.419670
C	-5.548412	1.615426	-0.391975
C	2.139496	-0.086939	0.898363
C	2.053098	0.074728	-1.511028
C	2.679259	-0.352310	-0.350231
H	-3.103565	-1.805559	-1.067512
H	-3.119575	-2.700420	0.440466
H	-1.202472	-3.300535	-1.026931
H	-0.583280	-1.672187	-0.934547
H	-0.900544	-3.608413	1.426166
H	0.618746	-3.130284	0.673525
H	-0.318580	-1.954273	1.584752
H	-4.682728	3.582277	-0.496688
H	-4.277781	2.551327	-1.864776
H	0.368421	1.113375	-2.319362
H	-6.475318	1.954409	-0.855328
H	-5.364531	0.596595	-0.734083
H	-5.698474	1.601269	0.687225
H	2.627729	-0.408834	1.808101
H	2.480076	-0.117042	-2.485394

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	1.883344
Cl2	C13	1.719914
S3	P4	2.069576
S3	C8	1.835754
P4	O6	1.584676
P4	O7	1.480984
P4	O5	1.628283
O5	C11	1.369207
O6	C12	1.448956
C8	C9	1.516717
C8	H20	1.091498
C8	H19	1.088069
C9	H21	1.093309
C9	H22	1.091995
C9	C10	1.518948
C10	H23	1.091458
C10	H24	1.089989
C10	H25	1.090422
C11	C13	1.389544
C11	C14	1.385334
C12	H26	1.087712
C12	H27	1.090641
C12	C15	1.507621
C13	C16	1.386264
C14	C17	1.384339
C14	H28	1.081444
C15	H31	1.089675
C15	H29	1.090303
C15	H30	1.090352
C16	H32	1.081486
C16	C18	1.385912
C17	C18	1.386322
C17	H33	1.080960

Solvation input


CPCM Dielectric	-0.02298555Eh
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	-4428.05456837	Eh
Nuclear Repulsion	2306.30176644	Eh
Electronic Energy	-6734.35633481	Eh
One Electron Energy	-10725.08712886	Eh
Two Electron Energy	3990.73079404	Eh
Potential Energy	-8847.48507752	Eh
Kinetic Energy	4419.43050914	Eh
Virial Ratio	2.00195140
Dispersion correction	-0.020066377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.05342	65.14574	-0.90768
y	3.08824	-3.63793	-0.54969
z	-3.43168	3.25994	-0.17175
μ [Debye]			2.73232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05456837	Eh
Final Single Point Energy	-4428.07463475
CPCM Dielectric	-0.02298555	Eh
Nuclear Repulsion	2306.30176644	Eh
Dispersion correction	-0.020066377	Eh

Report data

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