Phosphamidon_Z_CONF25_water

Title:	Phosphamidon_Z_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395848
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_CONF25_water
Cl	-0.288547	-1.349312	1.907611
P	2.217428	-0.154330	-0.251999
O	1.344853	0.778884	0.737478
O	-2.933342	0.769085	1.873375
O	3.359338	0.805222	-0.793524
O	2.997805	-1.020020	0.814085
O	1.416049	-0.854514	-1.277745
N	-2.959038	-0.446717	-0.037770
C	-4.401621	-0.274160	-0.189374
C	-2.250180	-1.173002	-1.086856
C	-2.346981	0.159214	0.983762
C	-4.808214	1.095405	-0.707440
C	-2.030173	-0.378177	-2.359485
C	-0.853186	0.037053	1.044732
C	-0.012400	0.940833	0.556126
C	-0.389152	2.178433	-0.172741
C	3.100880	1.725442	-1.863929
C	3.908389	-2.049018	0.390569
H	-4.742907	-1.046090	-0.877797
H	-4.887668	-0.475774	0.765934
H	-1.295099	-1.524796	-0.704940
H	-2.831139	-2.070064	-1.304723
H	-4.517063	1.894263	-0.026940
H	-4.369991	1.302035	-1.683195
H	-5.892541	1.133649	-0.815229
H	-1.469783	0.536508	-2.169270
H	-1.458983	-0.980224	-3.066433
H	-2.970508	-0.109484	-2.840088
H	0.000738	2.150495	-1.192480
H	-1.465709	2.321593	-0.224717
H	0.043982	3.049598	0.321821
H	4.063438	2.122887	-2.173434
H	2.468703	2.544515	-1.521111
H	2.629935	1.229212	-2.711555
H	3.377730	-2.844847	-0.130071
H	4.361006	-2.450143	1.292786
H	4.690837	-1.647154	-0.252201

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	1.727827
P2	O5	1.586804
P2	O7	1.478046
P2	O6	1.579539
P2	O3	1.615964
O3	C15	1.378859
O4	C11	1.227670
O5	C17	1.435051
O6	C18	1.437834
N8	C9	1.460755
N8	C10	1.459641
N8	C11	1.336149
C9	H19	1.089164
C9	H20	1.090644
C9	C12	1.519677
C10	C13	1.516488
C10	H22	1.090734
C10	H21	1.087106
C11	C14	1.500021
C12	H24	1.089419
C12	H25	1.090342
C12	H23	1.089047
C13	H28	1.089681
C13	H27	1.090181
C13	H26	1.089434
C14	C15	1.327582
C15	C16	1.484871
C16	H29	1.092091
C16	H31	1.091387
C16	H30	1.087277
C17	H32	1.086404
C17	H33	1.089978
C17	H34	1.089267
C18	H36	1.086167
C18	H35	1.089040
C18	H37	1.089437

Solvation input


CPCM Dielectric	-0.04577287Eh
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	-1625.17267011	Eh
Nuclear Repulsion	1849.27665624	Eh
Electronic Energy	-3474.44932635	Eh
One Electron Energy	-5912.15302843	Eh
Two Electron Energy	2437.70370208	Eh
Potential Energy	-3245.28841540	Eh
Kinetic Energy	1620.11574529	Eh
Virial Ratio	2.00312134
Dispersion correction	-0.020568887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.88094	14.86094	0.98000
y	7.75882	-7.49646	0.26236
z	-21.51169	18.75342	-2.75826
μ [Debye]			7.47014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17267011	Eh
Final Single Point Energy	-1625.193239
CPCM Dielectric	-0.04577287	Eh
Nuclear Repulsion	1849.27665624	Eh
Dispersion correction	-0.020568887	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License