Profenofos_CONF889_octanol

Title:	Profenofos_CONF889_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395370
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_CONF889_octanol
Br	4.677598	1.077468	-0.420901
Cl	-0.129737	1.977688	2.110989
S	-3.726427	-1.310437	0.699529
P	-2.140438	-0.391811	-0.226477
O	-0.960239	-0.559639	0.891784
O	-2.557049	1.134517	-0.116746
O	-1.736352	-0.878754	-1.564245
C	-3.246030	-3.073310	0.503705
C	-3.675888	-3.673735	-0.821579
C	-3.262356	-5.135527	-0.912321
C	0.320273	-0.193303	0.576816
C	-2.625108	2.007887	-1.269603
C	0.840731	0.988337	1.091374
C	1.114830	-1.000898	-0.219905
C	-1.277370	2.592405	-1.605559
C	2.140971	1.372873	0.802868
C	2.415990	-0.632017	-0.515360
C	2.914294	0.558870	-0.009445
H	-3.736966	-3.575512	1.338941
H	-2.172033	-3.169561	0.668658
H	-4.759244	-3.584672	-0.926892
H	-3.231601	-3.112231	-1.644175
H	-2.179238	-5.248254	-0.837014
H	-3.714406	-5.731602	-0.117334
H	-3.571930	-5.568261	-1.864254
H	-3.048429	1.471385	-2.120146
H	-3.330303	2.787209	-0.985737
H	0.720403	-1.932950	-0.601657
H	-0.860508	3.146919	-0.764816
H	-0.565028	1.824438	-1.909367
H	-1.390477	3.286989	-2.439467
H	2.526227	2.297734	1.210811
H	3.020833	-1.276481	-1.138369

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	1.883476
Cl2	C13	1.720534
S3	P4	2.053466
S3	C8	1.837621
P4	O7	1.479872
P4	O6	1.585964
P4	O5	1.634486
O5	C11	1.368619
O6	C12	1.447925
C8	C9	1.517124
C8	H20	1.090845
C8	H19	1.091258
C9	H22	1.090570
C9	C10	1.521867
C9	H21	1.092100
C10	H23	1.091569
C10	H25	1.090537
C10	H24	1.091631
C11	C13	1.389935
C11	C14	1.385025
C12	H26	1.091081
C12	H27	1.088679
C12	C15	1.506959
C13	C16	1.386264
C14	C17	1.384335
C14	H28	1.081678
C15	H29	1.090004
C15	H30	1.090644
C15	H31	1.091166
C16	H32	1.081761
C16	C18	1.385814
C17	C18	1.386531
C17	H33	1.081346

Solvation input


CPCM Dielectric	-0.02006933Eh
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	-4428.06678859	Eh
Nuclear Repulsion	2238.09855018	Eh
Electronic Energy	-6666.16533877	Eh
One Electron Energy	-10588.56035215	Eh
Two Electron Energy	3922.39501337	Eh
Potential Energy	-8847.48753989	Eh
Kinetic Energy	4419.42075130	Eh
Virial Ratio	2.00195637
Dispersion correction	-0.017618557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.12412	65.73374	-0.39038
y	-29.55325	29.10634	-0.44691
z	-10.15768	10.01639	-0.14129
μ [Debye]			1.55048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06678859	Eh
Final Single Point Energy	-4428.08440715
CPCM Dielectric	-0.02006933	Eh
Nuclear Repulsion	2238.09855018	Eh
Dispersion correction	-0.017618557	Eh

Report data

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