Phosphamidon_E_CONF101_octanol

Title:	Phosphamidon_E_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381152
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_CONF101_octanol
Cl	-2.254039	-2.311158	1.144602
P	2.234415	-0.163892	-0.763175
O	0.643089	-0.224122	-0.450973
O	-0.893852	0.667304	2.172120
O	2.489505	1.389483	-0.589702
O	2.953985	-0.816398	0.482365
O	2.629199	-0.775414	-2.042375
N	-2.338072	1.038012	0.472103
C	-2.608283	2.392717	0.942675
C	-3.008661	0.593482	-0.742551
C	-1.454124	0.293806	1.148824
C	-1.532959	3.403796	0.576579
C	-2.408337	1.144062	-2.023093
C	-1.163270	-1.080638	0.616057
C	-0.090074	-1.341661	-0.126974
C	0.341568	-2.658785	-0.659767
C	2.250784	2.302297	-1.669619
C	2.814613	-0.326205	1.825192
H	-3.563338	2.697105	0.514318
H	-2.746098	2.371946	2.024421
H	-3.009950	-0.493173	-0.781838
H	-4.055735	0.890827	-0.665298
H	-0.563638	3.138969	0.997171
H	-1.420771	3.502368	-0.502587
H	-1.805621	4.383729	0.970387
H	-2.953309	0.745147	-2.879469
H	-2.471584	2.230907	-2.073763
H	-1.362564	0.855651	-2.129598
H	0.467830	-2.613087	-1.741790
H	1.290368	-2.978193	-0.224363
H	-0.391739	-3.429391	-0.439516
H	1.190114	2.351042	-1.916863
H	2.819161	2.022091	-2.555909
H	2.579992	3.280209	-1.328955
H	3.168508	-1.116142	2.482453
H	1.778540	-0.098893	2.074595
H	3.427729	0.562181	1.970416

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	1.727228
P2	O3	1.622780
P2	O5	1.583710
P2	O7	1.471790
P2	O6	1.579530
O3	C15	1.375281
O4	C11	1.224965
O5	C17	1.434029
O6	C18	1.436279
N8	C9	1.459342
N8	C11	1.339088
N8	C10	1.456942
C9	C12	1.520733
C9	H20	1.090687
C9	H19	1.090079
C10	H22	1.091213
C10	H21	1.087366
C10	C13	1.517668
C11	C14	1.502509
C12	H23	1.089318
C12	H25	1.090733
C12	H24	1.089450
C13	H27	1.089862
C13	H26	1.090645
C13	H28	1.090030
C14	C15	1.331157
C15	C16	1.484924
C16	H30	1.091705
C16	H29	1.090323
C16	H31	1.086316
C17	H34	1.086619
C17	H32	1.090196
C17	H33	1.089531
C18	H35	1.086846
C18	H37	1.089142
C18	H36	1.089642

Solvation input


CPCM Dielectric	-0.03318085Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17724314	Eh
Nuclear Repulsion	1857.19356773	Eh
Electronic Energy	-3482.37081088	Eh
One Electron Energy	-5927.15170244	Eh
Two Electron Energy	2444.78089157	Eh
Potential Energy	-3245.26696191	Eh
Kinetic Energy	1620.08971877	Eh
Virial Ratio	2.00314027
Dispersion correction	-0.020770869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58132	4.22931	-1.35201
y	20.08676	-18.72911	1.35765
z	-7.15580	6.48341	-0.67239
μ [Debye]			5.16132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17724314	Eh
Final Single Point Energy	-1625.19801401
CPCM Dielectric	-0.03318085	Eh
Nuclear Repulsion	1857.19356773	Eh
Dispersion correction	-0.020770869	Eh

Report data

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