Profenofos_CONF893_water

Title:	Profenofos_CONF893_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395099
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_CONF893_water
Br	4.632147	0.152958	-0.635318
Cl	0.196984	-0.544845	2.555930
S	-2.972695	-1.297805	0.791641
P	-2.422248	0.387584	-0.253256
O	-1.186915	1.090208	0.557733
O	-3.613871	1.345388	0.150082
O	-2.110774	0.198192	-1.689509
C	-1.777944	-2.514163	0.093800
C	-2.324541	-3.266896	-1.103721
C	-3.550560	-4.106380	-0.789097
C	0.125124	0.857178	0.253732
C	-4.003852	2.474181	-0.676344
C	0.905447	0.111594	1.130679
C	0.700240	1.394557	-0.885967
C	-3.041631	3.628647	-0.566339
C	2.250317	-0.102865	0.873606
C	2.041785	1.186410	-1.158279
C	2.803925	0.433054	-0.278528
H	-1.571230	-3.192384	0.921962
H	-0.840397	-2.013605	-0.144121
H	-2.538157	-2.568323	-1.914224
H	-1.519043	-3.914593	-1.460476
H	-4.399148	-3.489347	-0.491170
H	-3.859142	-4.683803	-1.660171
H	-3.350175	-4.810157	0.020390
H	-4.111867	2.143063	-1.709456
H	-4.989069	2.750691	-0.308888
H	0.103158	1.995303	-1.558762
H	-3.459393	4.480612	-1.103111
H	-2.892493	3.928182	0.470266
H	-2.072798	3.404880	-1.012086
H	2.839901	-0.683869	1.569586
H	2.471728	1.615261	-2.052590

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	1.883653
Cl2	C13	1.721677
S3	P4	2.057994
S3	C8	1.842265
P4	O6	1.581150
P4	O7	1.481792
P4	O5	1.636286
O5	C11	1.366809
O6	C12	1.452322
C8	H19	1.090214
C8	H20	1.089109
C8	C9	1.516388
C9	C10	1.518830
C9	H21	1.091124
C9	H22	1.093441
C10	H25	1.091204
C10	H23	1.090684
C10	H24	1.089683
C11	C14	1.385081
C11	C13	1.390624
C12	C15	1.506905
C12	H26	1.090242
C12	H27	1.087260
C13	C16	1.385913
C14	C17	1.384638
C14	H28	1.081691
C15	H31	1.089679
C15	H30	1.089272
C15	H29	1.090181
C16	H32	1.081463
C16	C18	1.386039
C17	H33	1.080998
C17	C18	1.386494

Solvation input


CPCM Dielectric	-0.02511889Eh
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	-4428.05306059	Eh
Nuclear Repulsion	2250.94723633	Eh
Electronic Energy	-6679.00029692	Eh
One Electron Energy	-10614.26795864	Eh
Two Electron Energy	3935.26766172	Eh
Potential Energy	-8847.47764308	Eh
Kinetic Energy	4419.42458250	Eh
Virial Ratio	2.00195240
Dispersion correction	-0.017700519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.41479	69.22984	-0.18495
y	-5.69567	6.08870	0.39302
z	-7.08844	6.92837	-0.16007
μ [Debye]			1.17665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05306059	Eh
Final Single Point Energy	-4428.0707611
CPCM Dielectric	-0.02511889	Eh
Nuclear Repulsion	2250.94723633	Eh
Dispersion correction	-0.017700519	Eh

Report data

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