Phosphamidon_Z_CONF170_water

Title:	Phosphamidon_Z_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395859
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_CONF170_water
Cl	-0.634431	-1.799154	-0.642507
P	2.770897	0.510973	-0.163600
O	1.367537	-0.022858	0.427642
O	-2.384090	1.046356	-1.560605
O	3.288605	1.395434	1.043810
O	3.676271	-0.783698	-0.062947
O	2.672730	1.154753	-1.489752
N	-3.189173	0.131663	0.344950
C	-4.550745	0.552101	0.022856
C	-2.993390	-0.605625	1.586689
C	-2.214530	0.403476	-0.528054
C	-5.240685	-0.315670	-1.016511
C	-3.626439	-1.984925	1.592147
C	-0.846300	-0.133686	-0.230023
C	0.162008	0.603021	0.223540
C	0.058934	2.034534	0.616903
C	4.552492	2.075778	0.967671
C	3.649613	-1.774626	-1.102279
H	-5.116480	0.536100	0.954135
H	-4.532794	1.591016	-0.308658
H	-1.927953	-0.682744	1.792589
H	-3.413449	-0.005525	2.396576
H	-5.332430	-1.348888	-0.683239
H	-6.246048	0.066496	-1.195656
H	-4.712395	-0.310750	-1.969012
H	-4.710460	-1.938242	1.489023
H	-3.231083	-2.613323	0.794748
H	-3.410369	-2.472595	2.542970
H	0.440512	2.174864	1.628967
H	0.637832	2.672768	-0.053643
H	-0.969583	2.386956	0.598457
H	5.374973	1.362916	0.919959
H	4.642705	2.664283	1.876200
H	4.592035	2.739839	0.104934
H	4.019110	-1.364985	-2.041030
H	2.643762	-2.169799	-1.244504
H	4.304167	-2.579107	-0.779425

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	1.728819
P2	O7	1.477420
P2	O6	1.583037
P2	O3	1.613680
P2	O5	1.583708
O3	C15	1.373566
O4	C11	1.228091
O5	C17	1.437385
O6	C18	1.436266
N8	C9	1.460955
N8	C11	1.336393
N8	C10	1.457340
C9	H19	1.089767
C9	H20	1.090673
C9	C12	1.519647
C10	H22	1.092010
C10	H21	1.087887
C10	C13	1.517646
C11	C14	1.499806
C12	H25	1.089207
C12	H23	1.089508
C12	H24	1.090366
C13	H26	1.089915
C13	H28	1.090217
C13	H27	1.089512
C14	C15	1.328586
C15	C16	1.488149
C16	H30	1.091832
C16	H29	1.090673
C16	H31	1.087377
C17	H33	1.086233
C17	H34	1.089429
C17	H32	1.089460
C18	H35	1.088847
C18	H36	1.090012
C18	H37	1.086216

Solvation input


CPCM Dielectric	-0.04620239Eh
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	-1625.17275903	Eh
Nuclear Repulsion	1790.78742511	Eh
Electronic Energy	-3415.96018414	Eh
One Electron Energy	-5795.17021479	Eh
Two Electron Energy	2379.21003066	Eh
Potential Energy	-3245.27130556	Eh
Kinetic Energy	1620.09854653	Eh
Virial Ratio	2.00313204
Dispersion correction	-0.018517367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.76985	17.86315	0.09330
y	2.16903	-2.83036	-0.66133
z	8.26534	-5.28947	2.97587
μ [Debye]			7.75222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17275903	Eh
Final Single Point Energy	-1625.19127639
CPCM Dielectric	-0.04620239	Eh
Nuclear Repulsion	1790.78742511	Eh
Dispersion correction	-0.018517367	Eh

Report data

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