Profenofos_CONF139_water

Title:	Profenofos_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395345
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_CONF139_water
Br	4.433970	0.486293	1.378023
Cl	0.278546	2.177161	-1.821515
S	-2.853311	-1.610080	0.743030
P	-2.341077	-0.088453	-0.555418
O	-0.903919	-0.433565	-1.227750
O	-1.922648	1.078186	0.430674
O	-3.330639	0.157963	-1.626473
C	-3.842166	-2.687498	-0.362767
C	-3.045515	-3.396854	-1.441238
C	-1.951470	-4.303644	-0.907883
C	0.297591	-0.226983	-0.606225
C	-2.891751	1.876707	1.154187
C	0.977146	0.967637	-0.815863
C	0.861949	-1.209777	0.186666
C	-3.370811	3.042714	0.328123
C	2.214955	1.186492	-0.234180
C	2.098265	-1.005145	0.777953
C	2.760136	0.193916	0.566519
H	-4.650760	-2.090624	-0.780619
H	-4.291400	-3.408055	0.322838
H	-3.764472	-3.987185	-2.015527
H	-2.629519	-2.669700	-2.141923
H	-1.469771	-4.847446	-1.720274
H	-1.176079	-3.739933	-0.387863
H	-2.353813	-5.038341	-0.208441
H	-3.723641	1.248104	1.479184
H	-2.365208	2.214961	2.044170
H	0.341346	-2.146607	0.335226
H	-4.016076	3.668663	0.944648
H	-2.537099	3.656062	-0.013417
H	-3.947468	2.720898	-0.538080
H	2.729491	2.122056	-0.407438
H	2.525660	-1.783548	1.394342

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	1.883014
Cl2	C13	1.721141
S3	P4	2.064873
S3	C8	1.833426
P4	O6	1.583827
P4	O5	1.623747
P4	O7	1.478889
O5	C11	1.368428
O6	C12	1.449230
C8	H20	1.091361
C8	C9	1.516884
C8	H19	1.088431
C9	H22	1.092138
C9	H21	1.093251
C9	C10	1.517785
C10	H24	1.090606
C10	H23	1.089832
C10	H25	1.091274
C11	C13	1.390273
C11	C14	1.383134
C12	H27	1.087995
C12	H26	1.092156
C12	C15	1.507134
C13	C16	1.385072
C14	C17	1.385630
C14	H28	1.082011
C15	H29	1.090084
C15	H30	1.089918
C15	H31	1.089223
C16	C18	1.386920
C16	H32	1.081686
C17	H33	1.080978
C17	C18	1.385830

Solvation input


CPCM Dielectric	-0.02730852Eh
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	-4428.05483201	Eh
Nuclear Repulsion	2261.12894593	Eh
Electronic Energy	-6689.18377795	Eh
One Electron Energy	-10634.67937609	Eh
Two Electron Energy	3945.49559814	Eh
Potential Energy	-8847.48816529	Eh
Kinetic Energy	4419.43333328	Eh
Virial Ratio	2.00195082
Dispersion correction	-0.017693370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.84720	68.54710	-0.30010
y	-20.46557	19.48317	-0.98239
z	-11.46802	13.16420	1.69618
μ [Debye]			5.04031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05483201	Eh
Final Single Point Energy	-4428.07252538
CPCM Dielectric	-0.02730852	Eh
Nuclear Repulsion	2261.12894593	Eh
Dispersion correction	-0.017693370	Eh

Report data

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