Phosphamidon_E_CONF85_water

Title:	Phosphamidon_E_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381087
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_CONF85_water
Cl	-2.613896	-2.056967	0.471649
P	2.054538	-0.419994	-0.636780
O	1.217235	-1.160836	0.523774
O	-0.616267	0.350045	2.257490
O	1.003089	0.677847	-1.092518
O	3.200011	0.285623	0.191801
O	2.603363	-1.278305	-1.704042
N	-1.824720	1.082365	0.491601
C	-1.875314	2.437166	1.033139
C	-2.272618	0.930552	-0.888354
C	-1.151999	0.147473	1.170627
C	-0.630852	3.251669	0.723369
C	-3.781499	0.971082	-1.047543
C	-1.093516	-1.237253	0.589320
C	0.046165	-1.865092	0.303236
C	0.237553	-3.258851	-0.165810
C	1.292988	1.569050	-2.180804
C	2.940832	1.312371	1.164549
H	-2.750941	2.925596	0.606745
H	-2.046124	2.388943	2.107628
H	-1.823325	1.736676	-1.473430
H	-1.875354	0.007218	-1.304712
H	-0.467038	3.340988	-0.351287
H	-0.747888	4.259755	1.121946
H	0.262669	2.819126	1.172259
H	-4.268121	0.165317	-0.500164
H	-4.203726	1.916917	-0.707396
H	-4.034939	0.863380	-2.102211
H	-0.698002	-3.805844	-0.229065
H	0.706633	-3.272478	-1.150956
H	0.899990	-3.791396	0.518944
H	1.713998	1.033759	-3.031180
H	1.983578	2.348348	-1.860615
H	0.350542	2.021054	-2.476219
H	2.744271	2.262445	0.669199
H	3.841344	1.401328	1.766510
H	2.106905	1.055328	1.816530

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	1.731281
P2	O7	1.475451
P2	O5	1.586977
P2	O3	1.611462
P2	O6	1.580048
O3	C15	1.384203
O4	C11	1.228542
O5	C17	1.436193
O6	C18	1.437923
N8	C9	1.459900
N8	C11	1.337031
N8	C10	1.458745
C9	C12	1.519229
C9	H20	1.089049
C9	H19	1.089540
C10	C13	1.517796
C10	H22	1.087988
C10	H21	1.092709
C11	C14	1.502932
C12	H23	1.090733
C12	H24	1.090320
C12	H25	1.089484
C13	H27	1.090220
C13	H28	1.090026
C13	H26	1.088890
C14	C15	1.332253
C15	C16	1.482969
C16	H31	1.091474
C16	H30	1.091208
C16	H29	1.085572
C17	H32	1.089461
C17	H33	1.089376
C17	H34	1.086178
C18	H37	1.089305
C18	H36	1.086827
C18	H35	1.089334

Solvation input


CPCM Dielectric	-0.04646086Eh
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	-1625.17249154	Eh
Nuclear Repulsion	1893.05979279	Eh
Electronic Energy	-3518.23228432	Eh
One Electron Energy	-5998.88141027	Eh
Two Electron Energy	2480.64912595	Eh
Potential Energy	-3245.25561407	Eh
Kinetic Energy	1620.08312253	Eh
Virial Ratio	2.00314142
Dispersion correction	-0.022545253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97519	3.63659	-1.33860
y	22.51631	-20.00827	2.50804
z	-5.63832	4.30071	-1.33762
μ [Debye]			7.98600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17249154	Eh
Final Single Point Energy	-1625.19503679
CPCM Dielectric	-0.04646086	Eh
Nuclear Repulsion	1893.05979279	Eh
Dispersion correction	-0.022545253	Eh

Report data

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