Phosphamidon_E_CONF70_octanol

Title:	Phosphamidon_E_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381128
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_CONF70_octanol
Cl	-2.420077	-1.743420	-1.639313
P	2.160603	-0.389754	0.060614
O	0.684391	-0.814598	0.582087
O	-1.123271	1.230317	-1.613910
O	1.903398	0.909026	-0.814266
O	2.800268	0.137881	1.402227
O	2.919364	-1.472727	-0.587393
N	-1.952754	1.076411	0.483167
C	-2.103339	2.525855	0.568646
C	-2.476298	0.285838	1.588656
C	-1.425279	0.561417	-0.633865
C	-0.812418	3.252084	0.908105
C	-1.711914	0.454955	2.888853
C	-1.227067	-0.926011	-0.694847
C	-0.179464	-1.568741	-0.187149
C	0.131382	-3.018609	-0.297342
C	2.154629	0.934342	-2.226565
C	2.374097	1.325596	2.083570
H	-2.510250	2.901024	-0.371351
H	-2.854028	2.727903	1.332891
H	-3.519601	0.575692	1.736721
H	-2.489415	-0.764489	1.306089
H	-0.038099	3.076528	0.162154
H	-0.996308	4.326773	0.945581
H	-0.424042	2.948647	1.880158
H	-1.721943	1.486701	3.241847
H	-2.178491	-0.156566	3.662105
H	-0.675565	0.133733	2.792068
H	-0.764769	-3.606930	-0.479265
H	0.829001	-3.214931	-1.113106
H	0.590122	-3.375739	0.624386
H	3.222816	0.870160	-2.430081
H	1.780364	1.887570	-2.589232
H	1.635981	0.129107	-2.744755
H	2.603939	2.215001	1.498219
H	2.929742	1.362174	3.017133
H	1.308500	1.297791	2.309982

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	1.727266
P2	O6	1.577180
P2	O3	1.622229
P2	O7	1.472570
P2	O5	1.586946
O3	C15	1.380833
O4	C11	1.224387
O5	C17	1.434694
O6	C18	1.434056
N8	C9	1.459750
N8	C11	1.338361
N8	C10	1.456437
C9	C12	1.519578
C9	H19	1.090836
C9	H20	1.090150
C10	H21	1.092895
C10	H22	1.087751
C10	C13	1.517694
C11	C14	1.501815
C12	H25	1.089861
C12	H24	1.090952
C12	H23	1.089419
C13	H28	1.089298
C13	H27	1.090674
C13	H26	1.090507
C14	C15	1.329786
C15	C16	1.486904
C16	H30	1.091185
C16	H31	1.089755
C16	H29	1.087338
C17	H32	1.089294
C17	H33	1.086391
C17	H34	1.089000
C18	H35	1.089268
C18	H36	1.087023
C18	H37	1.089740

Solvation input


CPCM Dielectric	-0.03399577Eh
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	-1625.17614093	Eh
Nuclear Repulsion	1889.66300811	Eh
Electronic Energy	-3514.83914904	Eh
One Electron Energy	-5992.27563367	Eh
Two Electron Energy	2477.43648463	Eh
Potential Energy	-3245.27793755	Eh
Kinetic Energy	1620.10179662	Eh
Virial Ratio	2.00313211
Dispersion correction	-0.022433291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76349	0.57142	-1.19206
y	16.49677	-15.30203	1.19474
z	16.16081	-13.87905	2.28177
μ [Debye]			7.21390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17614093	Eh
Final Single Point Energy	-1625.19857422
CPCM Dielectric	-0.03399577	Eh
Nuclear Repulsion	1889.66300811	Eh
Dispersion correction	-0.022433291	Eh

Report data

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