Phosphamidon_E_CONF85_octanol

Title:	Phosphamidon_E_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381122
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_octanol
Cl	-2.600056	-2.044519	0.471978
P	2.056079	-0.409786	-0.650138
O	1.229093	-1.149050	0.519729
O	-0.620965	0.382337	2.237996
O	1.000999	0.704961	-1.069079
O	3.220932	0.282445	0.160860
O	2.576615	-1.264153	-1.729755
N	-1.810088	1.102764	0.457330
C	-1.885788	2.449947	1.008914
C	-2.277753	0.936636	-0.911607
C	-1.144597	0.169242	1.151718
C	-0.650730	3.286789	0.717296
C	-3.791178	0.948798	-1.041770
C	-1.081980	-1.220129	0.580061
C	0.060033	-1.849669	0.304464
C	0.247943	-3.250397	-0.147994
C	1.255027	1.573328	-2.180689
C	3.001990	1.247518	1.198083
H	-2.765781	2.932027	0.582876
H	-2.059024	2.388775	2.082553
H	-1.854674	1.746920	-1.511097
H	-1.870669	0.017760	-1.329306
H	-0.481673	3.394997	-0.355014
H	-0.780166	4.287991	1.130428
H	0.244996	2.857652	1.165271
H	-4.252675	0.155028	-0.456393
H	-4.222356	1.898485	-0.723462
H	-4.068512	0.801546	-2.086220
H	-0.692653	-3.783651	-0.247155
H	0.757033	-3.279147	-1.112775
H	0.872871	-3.790965	0.565863
H	1.707656	1.037444	-3.015138
H	1.905606	2.394859	-1.881916
H	0.296025	1.972398	-2.500493
H	2.891665	2.242952	0.769236
H	3.884800	1.229952	1.832902
H	2.131560	1.012292	1.809565

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	1.730854
P2	O7	1.471895
P2	O5	1.591027
P2	O3	1.612143
P2	O6	1.579172
O3	C15	1.379821
O4	C11	1.224581
O5	C17	1.433272
O6	C18	1.433574
N8	C9	1.457696
N8	C11	1.340342
N8	C10	1.456124
C9	C12	1.520103
C9	H20	1.089244
C9	H19	1.090090
C10	C13	1.519061
C10	H22	1.088358
C10	H21	1.093135
C11	C14	1.503684
C12	H23	1.090934
C12	H24	1.090797
C12	H25	1.089571
C13	H27	1.090477
C13	H28	1.090630
C13	H26	1.088906
C14	C15	1.332842
C15	C16	1.483936
C16	H31	1.091943
C16	H30	1.091239
C16	H29	1.085778
C17	H32	1.090115
C17	H34	1.086838
C17	H33	1.089693
C18	H37	1.089445
C18	H35	1.089482
C18	H36	1.087500

Solvation input


CPCM Dielectric	-0.03591332Eh
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	-1625.17732724	Eh
Nuclear Repulsion	1892.98156736	Eh
Electronic Energy	-3518.15889461	Eh
One Electron Energy	-5998.64380670	Eh
Two Electron Energy	2480.48491209	Eh
Potential Energy	-3245.27321632	Eh
Kinetic Energy	1620.09588908	Eh
Virial Ratio	2.00313650
Dispersion correction	-0.022454178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.09130	3.90087	-1.19043
y	22.20633	-19.93169	2.27463
z	-5.40703	4.23857	-1.16846
μ [Debye]			7.16966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17732724	Eh
Final Single Point Energy	-1625.19978142
CPCM Dielectric	-0.03591332	Eh
Nuclear Repulsion	1892.98156736	Eh
Dispersion correction	-0.022454178	Eh

Report data

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