Heptenophos_CONF6_water

Title:	Heptenophos_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383139
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H12ClO4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Heptenophos_CONF6_water
Cl	1.784970	-0.080819	-2.940634
P	-1.838481	-0.369488	0.490955
O	-0.734315	-0.151725	-0.669306
O	-1.626209	0.941576	1.355400
O	-3.177752	-0.223377	-0.331339
O	-1.781760	-1.655747	1.210734
C	1.358779	0.532615	0.781580
C	2.588388	0.569617	-0.194076
C	1.654970	-0.560705	1.819339
C	0.566122	0.148993	-0.439081
C	1.598198	0.203571	-1.270019
C	3.461746	-0.546879	0.284865
C	2.947154	-1.163078	1.345183
C	-1.899428	0.990615	2.764530
C	-3.497018	0.939688	-1.111535
H	1.095738	1.496619	1.215250
H	3.086790	1.532589	-0.318690
H	0.861936	-1.308652	1.891057
H	1.761027	-0.134037	2.819445
H	4.387473	-0.818812	-0.205437
H	3.391676	-2.022180	1.832337
H	-2.971921	1.033052	2.944670
H	-1.436326	1.899480	3.136458
H	-1.473440	0.134412	3.283683
H	-4.542032	0.846438	-1.392658
H	-2.885447	0.979144	-2.011608
H	-3.364803	1.855709	-0.537286

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.704909
P2	O6	1.475046
P2	O5	1.578342
P2	O3	1.616419
P2	O4	1.584681
O3	C10	1.354463
O4	C14	1.436211
O5	C15	1.436439
C7	C10	1.505153
C7	C8	1.570099
C7	H16	1.089295
C7	C9	1.536236
C8	H17	1.091443
C8	C11	1.507355
C8	C12	1.496229
C9	H19	1.092477
C9	H18	1.092461
C9	C13	1.502470
C10	C11	1.326129
C12	H20	1.082273
C12	C13	1.329955
C13	H21	1.083040
C14	H23	1.085739
C14	H22	1.088344
C14	H24	1.088149
C15	H26	1.088902
C15	H27	1.089191
C15	H25	1.086177

Solvation input


CPCM Dielectric	-0.02986268Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1452.77425424	Eh
Nuclear Repulsion	1335.99873783	Eh
Electronic Energy	-2788.77299208	Eh
One Electron Energy	-4653.22122993	Eh
Two Electron Energy	1864.44823785	Eh
Potential Energy	-2901.28295056	Eh
Kinetic Energy	1448.50869631	Eh
Virial Ratio	2.00294479
Dispersion correction	-0.012763471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55200	2.31275	-0.23925
y	6.04095	-3.51885	2.52210
z	15.53041	-14.50320	1.02721
μ [Debye]			6.94864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1452.77425424	Eh
Final Single Point Energy	-1452.78701771
CPCM Dielectric	-0.02986268	Eh
Nuclear Repulsion	1335.99873783	Eh
Dispersion correction	-0.012763471	Eh

Report data

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