Profenofos_CONF149_water

Title:	Profenofos_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395342
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_CONF149_water
Br	4.997227	0.008646	0.118344
Cl	0.384069	2.811911	1.207849
S	-2.013149	-1.669477	0.579834
P	-2.110199	-0.180871	-0.848961
O	-0.939171	0.832733	-0.367264
O	-3.383260	0.723114	-0.601127
O	-2.035056	-0.649330	-2.248911
C	-2.880277	-3.016407	-0.319565
C	-4.367551	-2.790379	-0.514775
C	-5.147370	-2.668098	0.781683
C	0.398421	0.580186	-0.298938
C	-3.692793	1.342221	0.669355
C	1.159134	1.477975	0.444629
C	1.027052	-0.483298	-0.928691
C	-5.188819	1.424314	0.808407
C	2.528746	1.319822	0.568151
C	2.396433	-0.657591	-0.804066
C	3.137349	0.242911	-0.057048
H	-2.700379	-3.891983	0.306235
H	-2.363795	-3.180175	-1.263511
H	-4.540115	-1.916917	-1.147280
H	-4.735643	-3.647569	-1.084844
H	-6.213073	-2.557143	0.582414
H	-5.015709	-3.555122	1.403506
H	-4.831475	-1.802806	1.366009
H	-3.264330	0.760930	1.489016
H	-3.234380	2.331221	0.679674
H	0.472028	-1.186320	-1.534206
H	-5.642028	0.432941	0.827065
H	-5.429621	1.921808	1.747657
H	-5.637569	2.001287	0.000057
H	3.096242	2.034127	1.148723
H	2.862822	-1.497354	-1.300159

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	1.882761
Cl2	C13	1.721225
S3	P4	2.065629
S3	C8	1.837131
P4	O7	1.478161
P4	O5	1.621953
P4	O6	1.580916
O5	C11	1.362938
O6	C12	1.446799
C8	H19	1.091156
C8	C9	1.516964
C8	H20	1.088397
C9	H21	1.092143
C9	H22	1.093273
C9	C10	1.517852
C10	H23	1.089836
C10	H24	1.091242
C10	H25	1.090851
C11	C13	1.391977
C11	C14	1.386638
C12	H27	1.090124
C12	C15	1.504715
C12	H26	1.092394
C13	C16	1.384235
C14	C17	1.386042
C14	H28	1.081175
C15	H29	1.090214
C15	H30	1.089806
C15	H31	1.089818
C16	H32	1.081364
C16	C18	1.386005
C17	H33	1.081124
C17	C18	1.384881

Solvation input


CPCM Dielectric	-0.02562959Eh
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	-4428.05596848	Eh
Nuclear Repulsion	2216.24887031	Eh
Electronic Energy	-6644.30483878	Eh
One Electron Energy	-10544.33409482	Eh
Two Electron Energy	3900.02925604	Eh
Potential Energy	-8847.48188933	Eh
Kinetic Energy	4419.42592085	Eh
Virial Ratio	2.00195275
Dispersion correction	-0.017410364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.36702	88.26316	-1.10386
y	-16.55535	15.72212	-0.83323
z	0.99174	0.60021	1.59195
μ [Debye]			5.36017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05596848	Eh
Final Single Point Energy	-4428.07337884
CPCM Dielectric	-0.02562959	Eh
Nuclear Repulsion	2216.24887031	Eh
Dispersion correction	-0.017410364	Eh

Report data

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