Profenofos_CONF229_octanol

Title:	Profenofos_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395505
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_CONF229_octanol
Br	4.406750	0.514822	1.375745
Cl	0.323319	2.179570	-1.927026
S	-2.740559	-1.538703	0.801882
P	-2.349748	-0.101359	-0.632796
O	-0.898779	-0.402872	-1.295441
O	-2.006777	1.173868	0.243308
O	-3.365913	-0.004891	-1.698152
C	-3.528473	-2.845395	-0.212255
C	-2.575855	-3.573897	-1.142539
C	-3.274449	-4.730972	-1.841728
C	0.290569	-0.196758	-0.657780
C	-3.030513	1.939023	0.923513
C	0.987246	0.985980	-0.880316
C	0.836526	-1.170463	0.160468
C	-2.594613	3.379471	0.962189
C	2.218839	1.202684	-0.284416
C	2.065557	-0.966804	0.766879
C	2.742790	0.221360	0.543520
H	-4.367415	-2.405419	-0.750511
H	-3.943203	-3.529424	0.530733
H	-2.182204	-2.883570	-1.891454
H	-1.720191	-3.943908	-0.573722
H	-3.638099	-5.469728	-1.125566
H	-4.128331	-4.387338	-2.427869
H	-2.591982	-5.239740	-2.523228
H	-3.984289	1.836878	0.402162
H	-3.146909	1.532535	1.929048
H	0.305075	-2.099388	0.319064
H	-2.497145	3.793188	-0.041408
H	-3.344320	3.963845	1.496042
H	-1.644866	3.498100	1.484339
H	2.746388	2.128831	-0.469479
H	2.476425	-1.738289	1.403334

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	1.720772
S3	P4	2.068089
S3	C8	1.832137
P4	O5	1.623367
P4	O6	1.584737
P4	O7	1.475426
O5	C11	1.365153
O6	C12	1.447818
C8	H20	1.091754
C8	H19	1.089551
C8	C9	1.517770
C9	C10	1.521749
C9	H21	1.091964
C9	H22	1.092072
C10	H23	1.091279
C10	H25	1.090435
C10	H24	1.091220
C11	C14	1.384088
C11	C13	1.390594
C12	H27	1.090817
C12	C15	1.505455
C12	H26	1.091755
C13	C16	1.385236
C14	C17	1.385543
C14	H28	1.081894
C15	H30	1.090208
C15	H29	1.089894
C15	H31	1.090290
C16	C18	1.386723
C16	H32	1.081806
C17	C18	1.385737
C17	H33	1.081238

Solvation input


CPCM Dielectric	-0.02248345Eh
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	-4428.06807229	Eh
Nuclear Repulsion	2241.13905463	Eh
Electronic Energy	-6669.20712692	Eh
One Electron Energy	-10594.45604900	Eh
Two Electron Energy	3925.24892208	Eh
Potential Energy	-8847.48819637	Eh
Kinetic Energy	4419.42012408	Eh
Virial Ratio	2.00195681
Dispersion correction	-0.016976737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.96999	68.77716	-0.19283
y	-21.53744	20.65612	-0.88133
z	-11.65872	13.30424	1.64552
μ [Debye]			4.76996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06807229	Eh
Final Single Point Energy	-4428.08504902
CPCM Dielectric	-0.02248345	Eh
Nuclear Repulsion	2241.13905463	Eh
Dispersion correction	-0.016976737	Eh

Report data

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