Profenofos_CONF871_water

Title:	Profenofos_CONF871_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395107
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_CONF871_water
Br	4.855916	0.769350	-0.274691
Cl	-0.004208	2.156726	1.913056
S	-2.436967	-2.317311	-0.987822
P	-2.146125	-0.292071	-0.835535
O	-1.068545	-0.033239	0.361296
O	-3.463006	0.256814	-0.155741
O	-1.718709	0.262389	-2.138982
C	-2.866862	-2.811130	0.731389
C	-4.357460	-2.833171	1.008452
C	-5.124878	-3.814341	0.140080
C	0.270009	0.125608	0.162269
C	-3.562290	1.525679	0.544374
C	0.910640	1.138405	0.868240
C	1.011935	-0.691572	-0.675741
C	-3.124070	2.707843	-0.282794
C	2.277113	1.333292	0.750914
C	2.377053	-0.501962	-0.811409
C	2.999427	0.509790	-0.097959
H	-2.331040	-2.166862	1.427208
H	-2.439718	-3.809782	0.832395
H	-4.472549	-3.108245	2.060465
H	-4.773981	-1.830405	0.907739
H	-6.177816	-3.838863	0.420732
H	-5.076296	-3.544536	-0.915878
H	-4.730556	-4.826635	0.244047
H	-4.616729	1.604991	0.799302
H	-2.996733	1.455721	1.473284
H	0.540796	-1.500532	-1.218203
H	-3.669587	2.764641	-1.224126
H	-3.338709	3.615830	0.281477
H	-2.054868	2.704284	-0.493584
H	2.752560	2.124523	1.314510
H	2.933632	-1.151525	-1.472355

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	1.882859
Cl2	C13	1.722082
S3	P4	2.051677
S3	C8	1.839661
P4	O7	1.479555
P4	O5	1.631128
P4	O6	1.580370
O5	C11	1.362560
O6	C12	1.452597
C8	C9	1.516289
C8	H20	1.090853
C8	H19	1.089197
C9	H22	1.090492
C9	H21	1.093454
C9	C10	1.518451
C10	H24	1.090964
C10	H23	1.089975
C10	H25	1.091347
C11	C14	1.385820
C11	C13	1.390885
C12	H27	1.089781
C12	H26	1.087713
C12	C15	1.507898
C13	C16	1.385278
C14	C17	1.384884
C14	H28	1.081967
C15	H30	1.090372
C15	H29	1.089459
C15	H31	1.089788
C16	H32	1.081544
C16	C18	1.385813
C17	H33	1.081000
C17	C18	1.385642

Solvation input


CPCM Dielectric	-0.02765093Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05442320	Eh
Nuclear Repulsion	2226.95090961	Eh
Electronic Energy	-6655.00533281	Eh
One Electron Energy	-10565.86234196	Eh
Two Electron Energy	3910.85700915	Eh
Potential Energy	-8847.47507569	Eh
Kinetic Energy	4419.42065249	Eh
Virial Ratio	2.00195360
Dispersion correction	-0.017710344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.08226	80.07100	-1.01126
y	-20.57447	19.84636	-0.72811
z	4.96113	-2.73301	2.22811
μ [Debye]			6.48895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0544232	Eh
Final Single Point Energy	-4428.07213354
CPCM Dielectric	-0.02765093	Eh
Nuclear Repulsion	2226.95090961	Eh
Dispersion correction	-0.017710344	Eh

Report data

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