Phosphamidon_E_CONF128_water

Title:	Phosphamidon_E_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381100
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_E_CONF128_water
Cl	-2.453769	-1.901825	0.989459
P	2.291495	-0.211041	0.315365
O	0.902518	-0.473801	-0.466816
O	-0.823819	1.210850	1.412341
O	3.278019	-1.079661	-0.571657
O	2.666678	1.265753	-0.103739
O	2.235145	-0.507659	1.761397
N	-2.296289	1.128568	-0.306340
C	-2.580599	2.557169	-0.213252
C	-2.886953	0.427405	-1.440986
C	-1.415810	0.582948	0.537641
C	-1.604117	3.410814	-1.001854
C	-4.373209	0.160309	-1.291269
C	-1.171649	-0.894300	0.421512
C	-0.014891	-1.399531	0.004348
C	0.391675	-2.823154	-0.079506
C	4.683328	-1.093115	-0.269884
C	2.328266	2.415699	0.688560
H	-3.591895	2.714037	-0.587498
H	-2.593074	2.854302	0.834133
H	-2.710472	1.035439	-2.331179
H	-2.350634	-0.504457	-1.610314
H	-0.588873	3.324711	-0.615930
H	-1.593018	3.133592	-2.056617
H	-1.897269	4.458974	-0.938170
H	-4.586268	-0.466214	-0.426611
H	-4.947338	1.081901	-1.194111
H	-4.736274	-0.356968	-2.179411
H	0.799264	-3.041193	-1.067016
H	1.165017	-3.051680	0.657447
H	-0.442954	-3.494429	0.101602
H	5.125357	-0.110297	-0.431321
H	5.141362	-1.806316	-0.948828
H	4.863001	-1.410524	0.757009
H	1.420042	2.872315	0.300847
H	3.152454	3.118305	0.597616
H	2.192459	2.163396	1.738775

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	1.726703
P2	O7	1.477216
P2	O6	1.580295
P2	O3	1.615583
P2	O5	1.585730
O3	C15	1.385861
O4	C11	1.228745
O5	C17	1.437408
O6	C18	1.436884
N8	C9	1.459588
N8	C11	1.336132
N8	C10	1.458744
C9	H20	1.088788
C9	C12	1.517933
C9	H19	1.089673
C10	C13	1.517469
C10	H21	1.092380
C10	H22	1.088429
C11	C14	1.501786
C12	H23	1.089528
C12	H24	1.090642
C12	H25	1.090245
C13	H27	1.090136
C13	H26	1.088834
C13	H28	1.090040
C14	C15	1.329426
C15	C16	1.482913
C16	H30	1.092420
C16	H31	1.086285
C16	H29	1.090342
C17	H33	1.086009
C17	H34	1.089743
C17	H32	1.089671
C18	H36	1.086836
C18	H37	1.088601
C18	H35	1.087975

Solvation input


CPCM Dielectric	-0.04619882Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17176440	Eh
Nuclear Repulsion	1837.21835268	Eh
Electronic Energy	-3462.39011708	Eh
One Electron Energy	-5888.76933120	Eh
Two Electron Energy	2426.37921412	Eh
Potential Energy	-3245.27357210	Eh
Kinetic Energy	1620.10180770	Eh
Virial Ratio	2.00312941
Dispersion correction	-0.019393123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33274	4.15005	-0.18269
y	14.42805	-14.05152	0.37653
z	-12.06356	9.30179	-2.76176
μ [Debye]			7.09999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1717644	Eh
Final Single Point Energy	-1625.19115752
CPCM Dielectric	-0.04619882	Eh
Nuclear Repulsion	1837.21835268	Eh
Dispersion correction	-0.019393123	Eh

Report data

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