Heptenophos_CONF22_octanol

Title:	Heptenophos_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383176
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_CONF22_octanol
Cl	1.463863	-2.079945	1.906502
P	-1.803096	0.543992	-0.718962
O	-0.693938	0.070287	0.371969
O	-2.277416	-0.770728	-1.452044
O	-3.010962	0.901355	0.235686
O	-1.322657	1.566716	-1.662674
C	1.440110	0.183711	-1.141166
C	2.519456	-0.755715	-0.492928
C	1.992542	1.613977	-1.058117
C	0.553195	-0.272550	-0.017830
C	1.452160	-1.085056	0.521149
C	3.580777	0.190228	-0.025227
C	3.284713	1.455134	-0.309239
C	-2.794093	-1.914324	-0.756980
C	-2.954456	2.003626	1.152575
H	1.114969	-0.112042	-2.138677
H	2.873302	-1.594761	-1.095288
H	1.309828	2.299922	-0.549685
H	2.157945	2.034155	-2.053212
H	4.466109	-0.137852	0.504130
H	3.893507	2.305537	-0.026200
H	-3.789697	-1.711602	-0.363888
H	-2.136311	-2.224786	0.054920
H	-2.856063	-2.717403	-1.486458
H	-2.638111	2.919891	0.654083
H	-2.279846	1.784279	1.979683
H	-3.960683	2.139163	1.539640

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	1.705621
P2	O6	1.472202
P2	O5	1.580507
P2	O4	1.578251
P2	O3	1.626271
O3	C10	1.350859
O4	C14	1.434532
O5	C15	1.434880
C7	C10	1.502224
C7	C9	1.535493
C7	C8	1.570898
C7	H16	1.090053
C8	H17	1.091807
C8	C11	1.508621
C8	C12	1.496648
C9	C13	1.501917
C9	H19	1.092759
C9	H18	1.093216
C10	C11	1.326198
C12	C13	1.329776
C12	H20	1.082436
C13	H21	1.083479
C14	H22	1.089424
C14	H24	1.086699
C14	H23	1.090067
C15	H26	1.089642
C15	H27	1.086592
C15	H25	1.090005

Solvation input


CPCM Dielectric	-0.02221796Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1452.78320442	Eh
Nuclear Repulsion	1333.48928713	Eh
Electronic Energy	-2786.27249155	Eh
One Electron Energy	-4648.28738207	Eh
Two Electron Energy	1862.01489052	Eh
Potential Energy	-2901.30119688	Eh
Kinetic Energy	1448.51799245	Eh
Virial Ratio	2.00294454
Dispersion correction	-0.012285244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69668	1.13082	-0.56586
y	7.24521	-7.70786	-0.46265
z	-3.90415	4.79656	0.89241
μ [Debye]			2.93205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1452.78320442	Eh
Final Single Point Energy	-1452.79548967
CPCM Dielectric	-0.02221796	Eh
Nuclear Repulsion	1333.48928713	Eh
Dispersion correction	-0.012285244	Eh

Report data

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