Phosphamidon_Z_CONF67_octanol

Title:	Phosphamidon_Z_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395910
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_CONF67_octanol
Cl	-0.264745	-0.952669	1.672509
P	2.778300	0.143791	-0.394798
O	1.428083	-0.709989	-0.695437
O	-1.938394	1.779916	0.545094
O	2.426766	1.025673	0.876576
O	3.746550	-0.973712	0.149125
O	3.315278	0.858187	-1.565318
N	-3.062020	-0.085929	-0.070599
C	-4.350689	0.593915	-0.012146
C	-3.073118	-1.494288	-0.443484
C	-1.952797	0.597048	0.226598
C	-4.941859	0.608017	1.386646
C	-3.085916	-1.712273	-1.944983
C	-0.651496	-0.150656	0.191090
C	0.211973	-0.083338	-0.816645
C	-0.034748	0.623121	-2.103608
C	1.982297	2.386767	0.791168
C	3.448968	-1.827257	1.262111
H	-4.242568	1.609348	-0.392246
H	-5.022977	0.077606	-0.697795
H	-2.220229	-2.004575	0.000251
H	-3.957876	-1.943675	0.011022
H	-5.072402	-0.403547	1.773928
H	-4.311727	1.161252	2.082975
H	-5.921903	1.086413	1.371994
H	-3.163705	-2.777710	-2.164648
H	-3.933392	-1.214699	-2.418821
H	-2.170911	-1.341985	-2.407753
H	-1.071960	0.930116	-2.214067
H	0.585386	1.518970	-2.181799
H	0.218115	-0.024567	-2.943996
H	2.450419	2.913466	-0.039629
H	2.266921	2.871384	1.722009
H	0.898661	2.425709	0.685060
H	2.600514	-2.474566	1.045129
H	3.253747	-1.250732	2.165492
H	4.331309	-2.441847	1.420698

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	1.728411
P2	O7	1.472693
P2	O5	1.586721
P2	O3	1.625549
P2	O6	1.575491
O3	C15	1.373429
O4	C11	1.225081
O5	C17	1.434372
O6	C18	1.433817
N8	C10	1.456929
N8	C11	1.336099
N8	C9	1.458174
C9	H20	1.090257
C9	H19	1.089619
C9	C12	1.518651
C10	H22	1.091477
C10	H21	1.088445
C10	C13	1.517294
C11	C14	1.501235
C12	H24	1.089958
C12	H25	1.090671
C12	H23	1.091004
C13	H28	1.090185
C13	H27	1.091017
C13	H26	1.090624
C14	C15	1.328774
C15	C16	1.488701
C16	H30	1.092349
C16	H31	1.090730
C16	H29	1.087316
C17	H34	1.089515
C17	H33	1.087350
C17	H32	1.089391
C18	H35	1.089020
C18	H37	1.086921
C18	H36	1.089307

Solvation input


CPCM Dielectric	-0.03448794Eh
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	-1625.17820883	Eh
Nuclear Repulsion	1840.34777351	Eh
Electronic Energy	-3465.52598234	Eh
One Electron Energy	-5893.29729437	Eh
Two Electron Energy	2427.77131203	Eh
Potential Energy	-3245.27774176	Eh
Kinetic Energy	1620.09953293	Eh
Virial Ratio	2.00313479
Dispersion correction	-0.020538772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.15122	22.81347	-2.33775
y	0.27024	-1.87795	-1.60771
z	-5.63356	6.01741	0.38385
μ [Debye]			7.27735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17820883	Eh
Final Single Point Energy	-1625.1987476
CPCM Dielectric	-0.03448794	Eh
Nuclear Repulsion	1840.34777351	Eh
Dispersion correction	-0.020538772	Eh

Report data

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