Profenofos_CONF824_octanol

Title:	Profenofos_CONF824_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395398
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_CONF824_octanol
Br	4.716929	1.549368	-0.845139
Cl	0.192632	1.514386	2.297864
S	-3.404515	-1.173668	1.137607
P	-1.918319	-0.621966	-0.178532
O	-0.582418	-0.819637	0.729839
O	-1.994552	0.963530	-0.233935
O	-1.888496	-1.333130	-1.476348
C	-3.665771	-2.933201	0.682533
C	-4.680902	-3.113518	-0.429819
C	-4.947145	-4.587931	-0.694947
C	0.610911	-0.279590	0.332813
C	-2.645209	1.661177	-1.321694
C	1.104477	0.829958	1.009738
C	1.346909	-0.839847	-0.697436
C	-4.149180	1.573406	-1.253535
C	2.331405	1.376479	0.668684
C	2.573229	-0.301401	-1.053197
C	3.051657	0.805646	-0.369347
H	-4.015078	-3.393417	1.608454
H	-2.706206	-3.392262	0.443930
H	-5.611831	-2.612681	-0.154842
H	-4.319069	-2.631223	-1.339115
H	-5.681569	-4.711305	-1.491584
H	-4.039334	-5.111086	-1.000408
H	-5.337206	-5.090069	0.192319
H	-2.312289	2.692533	-1.220544
H	-2.269262	1.280458	-2.272366
H	0.973059	-1.713764	-1.214269
H	-4.531435	1.930682	-0.297366
H	-4.570267	2.203978	-2.037812
H	-4.514098	0.559531	-1.419385
H	2.701214	2.237422	1.209389
H	3.135946	-0.753947	-1.858056

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	1.884843
Cl2	C13	1.720224
S3	C8	1.836111
S3	P4	2.060431
P4	O5	1.627527
P4	O7	1.480193
P4	O6	1.588294
O5	C11	1.368691
O6	C12	1.446819
C8	H20	1.090153
C8	H19	1.091395
C8	C9	1.516685
C9	H22	1.091032
C9	C10	1.521536
C9	H21	1.092281
C10	H25	1.091573
C10	H23	1.090518
C10	H24	1.091384
C11	C14	1.384556
C11	C13	1.390299
C12	H26	1.088468
C12	C15	1.508071
C12	H27	1.090899
C13	C16	1.385769
C14	C17	1.385767
C14	H28	1.081948
C15	H29	1.089965
C15	H31	1.090236
C15	H30	1.090883
C16	C18	1.386406
C16	H32	1.081824
C17	C18	1.386397
C17	H33	1.081317

Solvation input


CPCM Dielectric	-0.01950910Eh
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	-4428.06649743	Eh
Nuclear Repulsion	2208.65091232	Eh
Electronic Energy	-6636.71740975	Eh
One Electron Energy	-10529.89652600	Eh
Two Electron Energy	3893.17911625	Eh
Potential Energy	-8847.48121288	Eh
Kinetic Energy	4419.41471544	Eh
Virial Ratio	2.00195768
Dispersion correction	-0.016373072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.68211	81.69755	-0.98456
y	-33.29780	33.13252	-0.16528
z	-5.17321	4.88098	-0.29223
μ [Debye]			2.64404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06649743	Eh
Final Single Point Energy	-4428.0828705
CPCM Dielectric	-0.0195091	Eh
Nuclear Repulsion	2208.65091232	Eh
Dispersion correction	-0.016373072	Eh

Report data

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