Profenofos_CONF145_octanol

Title:	Profenofos_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395533
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_CONF145_octanol
Br	4.254616	-1.057440	0.135942
Cl	-0.213993	1.385697	2.221775
S	-2.889324	-0.538940	0.603945
P	-2.396338	0.653026	-1.018469
O	-1.111067	1.561815	-0.574043
O	-3.506943	1.768057	-1.126953
O	-2.189213	-0.117233	-2.260872
C	-2.426406	-2.208566	0.008707
C	-0.947977	-2.522782	0.134086
C	-0.659856	-3.962411	-0.266135
C	0.116204	0.982183	-0.426931
C	-3.642069	2.977578	-0.348308
C	0.650205	0.817883	0.846102
C	0.847328	0.576467	-1.532547
C	-3.952556	2.718410	1.104347
C	1.887519	0.217420	1.020413
C	2.086181	-0.021195	-1.374469
C	2.588424	-0.210057	-0.096003
H	-2.789200	-2.331881	-1.010732
H	-3.017947	-2.872151	0.643176
H	-0.369289	-1.847169	-0.499041
H	-0.624164	-2.348315	1.162467
H	0.402123	-4.187861	-0.162827
H	-1.208898	-4.670008	0.357863
H	-0.936878	-4.150877	-1.304773
H	-2.741858	3.582432	-0.460962
H	-4.462286	3.510797	-0.825461
H	0.451662	0.734798	-2.526647
H	-3.115784	2.264482	1.636728
H	-4.159442	3.673669	1.588677
H	-4.833992	2.088597	1.224032
H	2.281686	0.087753	2.019350
H	2.638730	-0.334869	-2.249661

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	1.883627
Cl2	C13	1.720967
S3	C8	1.832008
S3	P4	2.072690
P4	O6	1.577500
P4	O7	1.476403
P4	O5	1.635645
O5	C11	1.365214
O6	C12	1.444814
C8	C9	1.516642
C8	H20	1.092161
C8	H19	1.089074
C9	H22	1.092182
C9	H21	1.091871
C9	C10	1.521750
C10	H23	1.090550
C10	H25	1.091343
C10	H24	1.091565
C11	C13	1.390239
C11	C14	1.386194
C12	C15	1.507905
C12	H26	1.090376
C12	H27	1.088464
C13	C16	1.386321
C14	C17	1.384538
C14	H28	1.081598
C15	H30	1.090824
C15	H29	1.090719
C15	H31	1.089917
C16	H32	1.081691
C16	C18	1.385781
C17	H33	1.081510
C17	C18	1.386504

Solvation input


CPCM Dielectric	-0.02016811Eh
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	-4428.06479559	Eh
Nuclear Repulsion	2307.50523702	Eh
Electronic Energy	-6735.57003261	Eh
One Electron Energy	-10727.00385330	Eh
Two Electron Energy	3991.43382069	Eh
Potential Energy	-8847.47671423	Eh
Kinetic Energy	4419.41191864	Eh
Virial Ratio	2.00195792
Dispersion correction	-0.019526315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.13636	58.02852	-0.10785
y	1.02698	-0.64902	0.37797
z	-3.80996	4.82067	1.01071
μ [Debye]			2.75644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06479559	Eh
Final Single Point Energy	-4428.08432191
CPCM Dielectric	-0.02016811	Eh
Nuclear Repulsion	2307.50523702	Eh
Dispersion correction	-0.019526315	Eh

Report data

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