Phosphamidon_Z_CONF188_octanol

Title:	Phosphamidon_Z_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395921
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_Z_CONF188_octanol
Cl	-0.344673	-1.152201	1.798938
P	2.664256	0.668010	-0.533563
O	1.436656	0.684555	0.527843
O	-2.761895	1.348727	1.292861
O	3.740921	-0.142224	0.296519
O	2.232639	-0.328223	-1.680060
O	3.050628	1.992946	-1.045301
N	-2.990164	-0.450663	-0.056627
C	-4.435489	-0.272408	-0.126413
C	-2.414943	-1.468109	-0.925904
C	-2.272261	0.409338	0.678713
C	-4.859381	0.733485	-1.182687
C	-2.636852	-2.887663	-0.434913
C	-0.794578	0.165414	0.770142
C	0.130790	0.948070	0.218423
C	-0.160653	2.091446	-0.689082
C	4.433295	0.460933	1.399824
C	1.938874	-1.717256	-1.478381
H	-4.877659	-1.244929	-0.343404
H	-4.807799	0.023047	0.853792
H	-2.858161	-1.346951	-1.917391
H	-1.350704	-1.275356	-1.051682
H	-4.475553	1.730647	-0.967775
H	-4.513478	0.440941	-2.175205
H	-5.947671	0.796050	-1.218209
H	-2.182392	-3.052032	0.540993
H	-3.696433	-3.135127	-0.361519
H	-2.188125	-3.590618	-1.137766
H	-1.227044	2.288976	-0.755717
H	0.327416	2.999378	-0.333953
H	0.195259	1.893827	-1.702195
H	5.238453	-0.215999	1.672171
H	3.766231	0.586100	2.252695
H	4.857702	1.426018	1.122928
H	2.861348	-2.294971	-1.443478
H	1.348919	-2.038032	-2.332973
H	1.368373	-1.892205	-0.566432

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	C14	1.731169
P2	O7	1.471942
P2	O3	1.622917
P2	O5	1.582632
P2	O6	1.578996
O3	C15	1.367650
O4	C11	1.224488
O5	C17	1.435431
O6	C18	1.434010
N8	C9	1.457947
N8	C10	1.456612
N8	C11	1.340042
C9	H20	1.089362
C9	C12	1.518954
C9	H19	1.090136
C10	C13	1.518371
C10	H21	1.092780
C10	H22	1.088843
C11	C14	1.500468
C12	H24	1.091019
C12	H25	1.090666
C12	H23	1.089882
C13	H26	1.089010
C13	H27	1.090567
C13	H28	1.090644
C14	C15	1.331634
C15	C16	1.488561
C16	H30	1.090261
C16	H31	1.091845
C16	H29	1.086576
C17	H33	1.089968
C17	H32	1.086595
C17	H34	1.090038
C18	H37	1.089830
C18	H36	1.086863
C18	H35	1.089005

Solvation input


CPCM Dielectric	-0.03700917Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17855494	Eh
Nuclear Repulsion	1821.36091659	Eh
Electronic Energy	-3446.53947154	Eh
One Electron Energy	-5854.94985446	Eh
Two Electron Energy	2408.41038292	Eh
Potential Energy	-3245.27237039	Eh
Kinetic Energy	1620.09381544	Eh
Virial Ratio	2.00313855
Dispersion correction	-0.019785513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.87533	18.43094	-0.44440
y	-6.62195	3.89938	-2.72257
z	-11.49103	10.50882	-0.98221
μ [Debye]			7.44302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17855494	Eh
Final Single Point Energy	-1625.19834046
CPCM Dielectric	-0.03700917	Eh
Nuclear Repulsion	1821.36091659	Eh
Dispersion correction	-0.019785513	Eh

Report data

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