Phosphamidon_Z_CONF17_water

Title:	Phosphamidon_Z_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395860
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_CONF17_water
Cl	-0.333997	1.943268	-0.901842
P	2.291344	-0.216852	-0.225422
O	1.474314	0.544154	0.944785
O	-2.826003	1.512123	1.370507
O	3.007105	1.015910	-0.907095
O	3.496776	-0.913234	0.537685
O	1.456879	-1.099098	-1.067907
N	-2.878826	-0.195714	-0.118599
C	-4.318931	-0.377357	0.027975
C	-2.208531	-1.060139	-1.084541
C	-2.259963	0.750868	0.590861
C	-5.122178	0.519623	-0.896580
C	-1.823375	-2.412878	-0.518803
C	-0.779028	0.878372	0.384789
C	0.133078	0.306874	1.162230
C	-0.152258	-0.573932	2.323598
C	3.704119	0.861100	-2.154700
C	3.276536	-2.100067	1.315493
H	-4.536438	-1.424378	-0.183547
H	-4.599714	-0.209134	1.066813
H	-2.890538	-1.186292	-1.926842
H	-1.331313	-0.561492	-1.490192
H	-4.862510	0.345626	-1.941483
H	-6.186405	0.314171	-0.779867
H	-4.957943	1.573713	-0.674166
H	-1.095437	-2.318689	0.286488
H	-2.691463	-2.947772	-0.132324
H	-1.379888	-3.026000	-1.303324
H	0.261128	-1.570823	2.157674
H	0.315993	-0.168770	3.222312
H	-1.216953	-0.675919	2.517482
H	3.027649	0.524406	-2.938678
H	4.534828	0.162992	-2.057869
H	4.091583	1.842444	-2.412472
H	2.787378	-2.875652	0.727509
H	2.678436	-1.877684	2.199268
H	4.254757	-2.453146	1.628955

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	1.728431
P2	O7	1.477996
P2	O6	1.587560
P2	O5	1.580093
P2	O3	1.617422
O3	C15	1.379311
O4	C11	1.227908
O5	C17	1.437468
O6	C18	1.435989
N8	C9	1.458897
N8	C11	1.335044
N8	C10	1.459305
C9	H20	1.089184
C9	C12	1.518085
C9	H19	1.090093
C10	C13	1.516017
C10	H21	1.091109
C10	H22	1.087526
C11	C14	1.500630
C12	H25	1.089746
C12	H24	1.090143
C12	H23	1.090653
C13	H27	1.090438
C13	H26	1.089614
C13	H28	1.089987
C14	C15	1.327766
C15	C16	1.485265
C16	H30	1.091376
C16	H29	1.091884
C16	H31	1.086999
C17	H34	1.086099
C17	H32	1.088851
C17	H33	1.089407
C18	H36	1.090062
C18	H37	1.086204
C18	H35	1.089281

Solvation input


CPCM Dielectric	-0.04579272Eh
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	-1625.17301155	Eh
Nuclear Repulsion	1847.93389366	Eh
Electronic Energy	-3473.10690521	Eh
One Electron Energy	-5909.51555700	Eh
Two Electron Energy	2436.40865179	Eh
Potential Energy	-3245.27670510	Eh
Kinetic Energy	1620.10369356	Eh
Virial Ratio	2.00312901
Dispersion correction	-0.020144762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.24805	15.15450	0.90646
y	-19.01879	16.40538	-2.61341
z	0.28971	-0.64649	-0.35678
μ [Debye]			7.08924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17301155	Eh
Final Single Point Energy	-1625.19315631
CPCM Dielectric	-0.04579272	Eh
Nuclear Repulsion	1847.93389366	Eh
Dispersion correction	-0.020144762	Eh

Report data

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