Heptenophos_CONF18_water

Title:	Heptenophos_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383157
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_CONF18_water
Cl	1.565250	-1.842152	2.256584
P	-1.740186	0.846084	-0.382816
O	-0.743921	-0.106110	0.475258
O	-1.890730	0.176991	-1.802887
O	-3.110460	0.544068	0.342083
O	-1.308445	2.252626	-0.475891
C	1.361911	-0.103629	-1.112767
C	2.489015	-0.901965	-0.364125
C	1.904197	1.320437	-1.316105
C	0.530080	-0.384713	0.111159
C	1.477161	-1.068245	0.739845
C	3.557265	0.115720	-0.119442
C	3.231187	1.306695	-0.612528
C	-2.335303	-1.174956	-2.001372
C	-3.429660	1.118350	1.620873
H	0.999746	-0.575054	-2.026751
H	2.823802	-1.828706	-0.833577
H	1.243611	2.091166	-0.916129
H	2.023613	1.544390	-2.378662
H	4.469218	-0.108850	0.418229
H	3.837534	2.199057	-0.516816
H	-2.169561	-1.402814	-3.050234
H	-3.396893	-1.265057	-1.777537
H	-1.769412	-1.878102	-1.390941
H	-2.885216	0.608359	2.414386
H	-4.496673	0.978353	1.767825
H	-3.202131	2.183271	1.644889

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	1.705048
P2	O5	1.579349
P2	O6	1.474254
P2	O3	1.623425
P2	O4	1.577007
O3	C10	1.353982
O4	C14	1.436942
O5	C15	1.437704
C7	C10	1.506302
C7	C9	1.537330
C7	C8	1.571041
C7	H16	1.090308
C8	H17	1.091474
C8	C11	1.506734
C8	C12	1.495564
C9	C13	1.502036
C9	H19	1.092448
C9	H18	1.091044
C10	C11	1.326433
C12	C13	1.329617
C12	H20	1.082211
C13	H21	1.083110
C14	H23	1.088666
C14	H22	1.086048
C14	H24	1.089621
C15	H27	1.089221
C15	H25	1.089116
C15	H26	1.086145

Solvation input


CPCM Dielectric	-0.02824939Eh
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	-1452.77469186	Eh
Nuclear Repulsion	1332.96953616	Eh
Electronic Energy	-2785.74422801	Eh
One Electron Energy	-4647.26365334	Eh
Two Electron Energy	1861.51942532	Eh
Potential Energy	-2901.28128890	Eh
Kinetic Energy	1448.50659704	Eh
Virial Ratio	2.00294655
Dispersion correction	-0.012414438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.71699	1.97041	-0.74657
y	3.70999	-5.24978	-1.53978
z	-8.99279	8.54991	-0.44288
μ [Debye]			4.49291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1452.77469186	Eh
Final Single Point Energy	-1452.7871063
CPCM Dielectric	-0.02824939	Eh
Nuclear Repulsion	1332.96953616	Eh
Dispersion correction	-0.012414438	Eh

Report data

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