Heptenophos_CONF10_water

Title:	Heptenophos_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383160
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_CONF10_water
Cl	1.969590	-2.719865	0.626243
P	-1.828707	0.363788	-0.415620
O	-0.654734	-0.694271	-0.089338
O	-3.123205	-0.519161	-0.223352
O	-1.703815	1.329019	0.838314
O	-1.775081	0.995028	-1.746957
C	1.407576	0.651620	-1.030169
C	2.683151	-0.216586	-0.731853
C	1.590699	1.970378	-0.262334
C	0.652400	-0.465461	-0.361434
C	1.724134	-1.209661	-0.126103
C	3.462883	0.607346	0.243194
C	2.862749	1.763706	0.509330
C	-3.405100	-1.252244	0.979485
C	-2.350061	2.612641	0.846004
H	1.181852	0.783098	-2.087963
H	3.244987	-0.574394	-1.596468
H	0.751926	2.206841	0.395800
H	1.680793	2.813409	-0.951208
H	4.391643	0.270716	0.685157
H	3.230209	2.498152	1.215495
H	-4.439430	-1.576242	0.910051
H	-3.286557	-0.630374	1.865931
H	-2.759579	-2.125892	1.055357
H	-1.991648	3.134511	1.728828
H	-3.431978	2.499741	0.909528
H	-2.092463	3.190644	-0.040258

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	1.704990
P2	O6	1.474381
P2	O5	1.587331
P2	O4	1.578699
P2	O3	1.613741
O3	C10	1.354618
O4	C14	1.436556
O5	C15	1.437142
C7	C10	1.505114
C7	C9	1.536954
C7	H16	1.089571
C7	C8	1.571581
C8	C12	1.495848
C8	H17	1.091442
C8	C11	1.507596
C9	H18	1.092060
C9	H19	1.092413
C9	C13	1.502095
C10	C11	1.325831
C12	H20	1.082241
C12	C13	1.329721
C13	H21	1.083101
C14	H24	1.088905
C14	H23	1.089294
C14	H22	1.086110
C15	H25	1.086364
C15	H26	1.089645
C15	H27	1.088992

Solvation input


CPCM Dielectric	-0.02840810Eh
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	-1452.77499203	Eh
Nuclear Repulsion	1332.34225444	Eh
Electronic Energy	-2785.11724646	Eh
One Electron Energy	-4646.05551115	Eh
Two Electron Energy	1860.93826469	Eh
Potential Energy	-2901.28116320	Eh
Kinetic Energy	1448.50617118	Eh
Virial Ratio	2.00294705
Dispersion correction	-0.012460103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.31708	3.81690	-0.50019
y	15.10390	-14.17272	0.93117
z	3.54196	-1.84658	1.69538
μ [Debye]			5.07824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1452.77499203	Eh
Final Single Point Energy	-1452.78745213
CPCM Dielectric	-0.0284081	Eh
Nuclear Repulsion	1332.34225444	Eh
Dispersion correction	-0.012460103	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License