Phosphamidon_E_CONF120_water

Title:	Phosphamidon_E_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381106
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_CONF120_water
Cl	-2.491833	-1.818933	0.900136
P	2.351435	-0.352072	0.086274
O	0.894894	-0.512384	-0.593411
O	-0.817517	1.133009	1.521281
O	3.220087	-1.287187	-0.853174
O	2.783804	1.099355	-0.378194
O	2.371995	-0.627750	1.537724
N	-2.049500	1.271615	-0.371174
C	-2.326914	2.687777	-0.144527
C	-2.639586	0.655879	-1.552913
C	-1.330050	0.607472	0.536079
C	-3.387911	2.949650	0.911923
C	-4.151351	0.535375	-1.494586
C	-1.159612	-0.871794	0.345328
C	-0.040327	-1.416959	-0.117060
C	0.300263	-2.854101	-0.245679
C	4.635278	-1.417060	-0.641091
C	2.454626	2.257770	0.407988
H	-1.398286	3.195683	0.120093
H	-2.643407	3.106269	-1.099263
H	-2.351737	1.258334	-2.416577
H	-2.191538	-0.323304	-1.707795
H	-3.091894	2.575648	1.890829
H	-3.548178	4.024180	1.004360
H	-4.341047	2.492880	0.647773
H	-4.639016	1.509512	-1.457599
H	-4.505012	0.027356	-2.391959
H	-4.475825	-0.044204	-0.630915
H	1.088637	-3.131003	0.457814
H	-0.556662	-3.490196	-0.042374
H	0.659134	-3.072625	-1.251507
H	5.139810	-0.461479	-0.779881
H	4.996475	-2.122285	-1.383855
H	4.848709	-1.803697	0.354750
H	2.914807	3.106423	-0.089459
H	2.853464	2.173334	1.417527
H	1.377408	2.411091	0.449855

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	1.726180
P2	O7	1.477541
P2	O6	1.584081
P2	O3	1.615297
P2	O5	1.584790
O3	C15	1.385570
O4	C11	1.228618
O5	C17	1.436876
O6	C18	1.438181
N8	C9	1.460768
N8	C11	1.334842
N8	C10	1.457340
C9	H19	1.091028
C9	H20	1.089415
C9	C12	1.519993
C10	C13	1.517681
C10	H21	1.091661
C10	H22	1.087904
C11	C14	1.501220
C12	H25	1.089441
C12	H23	1.088926
C12	H24	1.090342
C13	H28	1.089552
C13	H27	1.090155
C13	H26	1.090013
C14	C15	1.328084
C15	C16	1.482539
C16	H29	1.092296
C16	H30	1.086402
C16	H31	1.090060
C17	H33	1.086050
C17	H34	1.089376
C17	H32	1.089472
C18	H36	1.088747
C18	H37	1.088880
C18	H35	1.086017

Solvation input


CPCM Dielectric	-0.04679479Eh
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	-1625.17227602	Eh
Nuclear Repulsion	1830.64504133	Eh
Electronic Energy	-3455.81731735	Eh
One Electron Energy	-5875.43558961	Eh
Two Electron Energy	2419.61827226	Eh
Potential Energy	-3245.27344663	Eh
Kinetic Energy	1620.10117061	Eh
Virial Ratio	2.00313012
Dispersion correction	-0.019476581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33511	7.18511	-0.14999
y	14.08825	-13.66429	0.42396
z	-8.70235	5.73194	-2.97041
μ [Debye]			7.63623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17227602	Eh
Final Single Point Energy	-1625.1917526
CPCM Dielectric	-0.04679479	Eh
Nuclear Repulsion	1830.64504133	Eh
Dispersion correction	-0.019476581	Eh

Report data

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