Profenofos_CONF792_octanol

Title:	Profenofos_CONF792_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395418
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_CONF792_octanol
Br	4.588136	0.638173	1.319022
Cl	0.223681	2.702080	-1.331585
S	-2.410081	-1.937594	0.159646
P	-2.147416	-0.097992	-0.742446
O	-0.691545	-0.075218	-1.460330
O	-1.879663	0.851761	0.497963
O	-3.183676	0.241823	-1.736449
C	-3.134948	-2.882970	-1.241011
C	-3.511195	-4.278954	-0.773142
C	-4.622721	-4.308213	0.263322
C	0.491224	0.074677	-0.797368
C	-2.949031	1.355871	1.332617
C	1.049403	1.342550	-0.675125
C	1.167918	-1.023960	-0.297882
C	-3.540978	2.621808	0.768459
C	2.272648	1.517699	-0.049958
C	2.391901	-0.864867	0.332096
C	2.929814	0.406489	0.456213
H	-2.398926	-2.930215	-2.042415
H	-4.011409	-2.346491	-1.601577
H	-3.831573	-4.823857	-1.664924
H	-2.626274	-4.800704	-0.400899
H	-5.512041	-3.788269	-0.097574
H	-4.910380	-5.335120	0.490413
H	-4.326422	-3.840959	1.203789
H	-3.712847	0.586485	1.469840
H	-2.485705	1.535925	2.300982
H	0.743165	-2.012770	-0.410113
H	-4.061639	2.446567	-0.172173
H	-4.265138	3.019680	1.480642
H	-2.777306	3.383409	0.610293
H	2.691456	2.511382	0.034816
H	2.906569	-1.735153	0.715419

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	1.883653
Cl2	C13	1.720778
S3	P4	2.065647
S3	C8	1.838752
P4	O5	1.623403
P4	O6	1.585035
P4	O7	1.475585
O5	C11	1.364159
O6	C12	1.447177
C8	H20	1.089037
C8	C9	1.519617
C8	H19	1.089132
C9	H21	1.093086
C9	H22	1.092645
C9	C10	1.520067
C10	H23	1.091548
C10	H25	1.091145
C10	H24	1.090347
C11	C13	1.390687
C11	C14	1.383620
C12	H27	1.088495
C12	C15	1.507074
C12	H26	1.092795
C13	C16	1.384861
C14	C17	1.385755
C14	H28	1.082015
C15	H30	1.090832
C15	H29	1.089305
C15	H31	1.090068
C16	H32	1.081662
C16	C18	1.386674
C17	H33	1.081304
C17	C18	1.386038

Solvation input


CPCM Dielectric	-0.02218687Eh
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	-4428.06587323	Eh
Nuclear Repulsion	2222.64683446	Eh
Electronic Energy	-6650.71270770	Eh
One Electron Energy	-10557.56242871	Eh
Two Electron Energy	3906.84972101	Eh
Potential Energy	-8847.48902970	Eh
Kinetic Energy	4419.42315647	Eh
Virial Ratio	2.00195562
Dispersion correction	-0.016199233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-77.26141	77.02328	-0.23814
y	-26.45154	25.08374	-1.36780
z	-7.98023	9.30474	1.32451
μ [Debye]			4.87727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06587323	Eh
Final Single Point Energy	-4428.08207247
CPCM Dielectric	-0.02218687	Eh
Nuclear Repulsion	2222.64683446	Eh
Dispersion correction	-0.016199233	Eh

Report data

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