Phosphamidon_Z_CONF177_octanol

Title:	Phosphamidon_Z_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395929
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_CONF177_octanol
Cl	-0.500939	-0.336994	2.261696
P	2.596888	0.283718	-0.457857
O	1.405777	0.865732	0.462958
O	-2.891729	1.672788	0.856801
O	3.617080	-0.236079	0.637624
O	1.923678	-1.046783	-0.997432
O	3.140398	1.218470	-1.461320
N	-2.921431	-0.373709	-0.112012
C	-4.351302	-0.296499	-0.385390
C	-2.240679	-1.597477	-0.518367
C	-2.318459	0.650006	0.504647
C	-5.197398	-0.759077	0.788010
C	-1.780301	-1.576392	-1.963636
C	-0.852123	0.487386	0.782628
C	0.111929	1.004832	0.028343
C	-0.113792	1.775498	-1.225009
C	4.596999	0.639528	1.213633
C	2.512947	-1.769582	-2.088562
H	-4.612053	0.723351	-0.666327
H	-4.550463	-0.918005	-1.259067
H	-1.395719	-1.794236	0.138027
H	-2.937284	-2.422244	-0.358132
H	-4.959311	-1.785432	1.071231
H	-5.052835	-0.122520	1.660772
H	-6.254651	-0.725462	0.522436
H	-1.023177	-0.810598	-2.132107
H	-1.342998	-2.540549	-2.225753
H	-2.608888	-1.392221	-2.648803
H	-1.171247	1.948519	-1.407943
H	0.376871	2.747866	-1.160822
H	0.287545	1.258242	-2.098497
H	5.245141	0.020481	1.827255
H	4.124786	1.392548	1.843800
H	5.194128	1.128804	0.446043
H	3.489827	-2.165994	-1.812462
H	2.609419	-1.141031	-2.972892
H	1.844541	-2.596729	-2.310326

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	1.729328
P2	O6	1.585745
P2	O5	1.584632
P2	O7	1.475162
P2	O3	1.614121
O3	C15	1.371963
O4	C11	1.224228
O5	C17	1.434822
O6	C18	1.435354
N8	C11	1.338595
N8	C9	1.457816
N8	C10	1.458134
C9	C12	1.518790
C9	H19	1.089500
C9	H20	1.090526
C10	H21	1.087899
C10	H22	1.091409
C10	C13	1.516969
C11	C14	1.501286
C12	H24	1.089870
C12	H25	1.090616
C12	H23	1.091011
C13	H27	1.090659
C13	H28	1.090839
C13	H26	1.089982
C14	C15	1.328944
C15	C16	1.488545
C16	H30	1.091041
C16	H31	1.091607
C16	H29	1.087020
C17	H33	1.089557
C17	H34	1.088645
C17	H32	1.086204
C18	H36	1.089230
C18	H37	1.086332
C18	H35	1.089802

Solvation input


CPCM Dielectric	-0.03640405Eh
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	-1625.17901165	Eh
Nuclear Repulsion	1823.04089023	Eh
Electronic Energy	-3448.21990188	Eh
One Electron Energy	-5858.99077237	Eh
Two Electron Energy	2410.77087049	Eh
Potential Energy	-3245.28326868	Eh
Kinetic Energy	1620.10425703	Eh
Virial Ratio	2.00313236
Dispersion correction	-0.019593477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.94270	14.28031	0.33761
y	-8.63407	6.16722	-2.46685
z	-15.77817	14.33549	-1.44268
μ [Debye]			7.31430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17901165	Eh
Final Single Point Energy	-1625.19860513
CPCM Dielectric	-0.03640405	Eh
Nuclear Repulsion	1823.04089023	Eh
Dispersion correction	-0.019593477	Eh

Report data

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