Phosphamidon_Z_CONF7_gas

Title:	Phosphamidon_Z_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395979
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_CONF7_gas
Cl	-0.223713	-1.574890	1.161863
P	2.234969	0.198685	-0.554129
O	1.472914	0.751305	0.758815
O	-2.758768	0.820583	1.867318
O	3.374053	1.319795	-0.636931
O	2.973134	-1.120559	-0.060812
O	1.419194	-0.005185	-1.754156
N	-2.928682	-0.233160	-0.128120
C	-4.375548	-0.088022	-0.118473
C	-2.320993	-0.733056	-1.351697
C	-2.239672	0.254868	0.926593
C	-4.842730	1.272979	-0.613369
C	-2.504426	-2.228332	-1.556307
C	-0.752299	0.047732	0.895486
C	0.127929	1.027886	0.728423
C	-0.199803	2.459731	0.495813
C	4.304191	1.283285	-1.712948
C	3.587706	-1.216944	1.218555
H	-4.792200	-0.877514	-0.745742
H	-4.741827	-0.263157	0.892171
H	-2.760623	-0.188532	-2.193074
H	-1.260401	-0.486175	-1.366813
H	-4.490958	2.067179	0.042746
H	-4.487851	1.477311	-1.624394
H	-5.932051	1.313841	-0.633210
H	-2.051813	-2.793245	-0.743830
H	-3.555693	-2.510371	-1.622533
H	-2.024473	-2.532374	-2.486235
H	0.110802	2.761017	-0.507117
H	-1.260986	2.662154	0.607133
H	0.336719	3.086401	1.209091
H	3.797939	1.295670	-2.678638
H	4.945323	0.401097	-1.659839
H	4.924530	2.171817	-1.625102
H	4.158233	-2.142364	1.225605
H	2.837781	-1.255442	2.008276
H	4.267268	-0.384493	1.411413

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	1.727212
P2	O3	1.615530
P2	O6	1.590174
P2	O7	1.465304
P2	O5	1.600393
O3	C15	1.373465
O4	C11	1.214272
O5	C17	1.422780
O6	C18	1.422592
N8	C10	1.454759
N8	C9	1.454159
N8	C11	1.351046
C9	C12	1.521678
C9	H20	1.089144
C9	H19	1.091038
C10	H21	1.094393
C10	C13	1.520317
C10	H22	1.089052
C11	C14	1.502049
C12	H23	1.088570
C12	H24	1.090808
C12	H25	1.090268
C13	H28	1.089753
C13	H27	1.090456
C13	H26	1.088165
C14	C15	1.327936
C15	C16	1.487177
C16	H29	1.092299
C16	H31	1.090567
C16	H30	1.086037
C17	H34	1.087210
C17	H32	1.090414
C17	H33	1.091845
C18	H35	1.087177
C18	H36	1.089738
C18	H37	1.091775

Total SCF energy

	Value	Units
Total Energy	-1625.15529608	Eh
Nuclear Repulsion	1840.41458751	Eh
Electronic Energy	-3465.56988359	Eh
One Electron Energy	-5893.48889582	Eh
Two Electron Energy	2427.91901223	Eh
Potential Energy	-3245.32479196	Eh
Kinetic Energy	1620.16949587	Eh
Virial Ratio	2.00307733
Dispersion correction	-0.019350013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.91874	13.97881	1.06007
y	5.31321	-5.18569	0.12751
z	-10.97618	10.31207	-0.66412
μ [Debye]			3.19606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15529608	Eh
Final Single Point Energy	-1625.1746461
Nuclear Repulsion	1840.41458751	Eh
Dispersion correction	-0.019350013	Eh

Report data

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