Phosphamidon_Z_CONF149_octanol

Title:	Phosphamidon_Z_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395948
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_CONF149_octanol
Cl	-0.422042	-1.578124	1.080282
P	2.679208	0.508602	0.018257
O	1.348225	-0.082101	-0.677007
O	-2.281590	1.434661	1.155843
O	2.429219	0.125087	1.532725
O	3.752118	-0.554553	-0.463190
O	2.977887	1.923197	-0.275659
N	-3.210328	-0.225498	-0.066964
C	-4.554711	0.290821	0.163336
C	-3.091006	-1.343365	-0.992606
C	-2.170431	0.428036	0.467800
C	-4.935313	1.397555	-0.805727
C	-3.543650	-2.667205	-0.402513
C	-0.798604	-0.130636	0.218240
C	0.107029	0.489716	-0.533006
C	-0.141717	1.732121	-1.315398
C	3.227272	0.693774	2.580351
C	4.478285	-0.367516	-1.685511
H	-5.249411	-0.543139	0.063026
H	-4.636700	0.637482	1.192987
H	-3.687546	-1.109595	-1.878120
H	-2.062187	-1.418245	-1.340303
H	-4.292957	2.270878	-0.693832
H	-4.875875	1.059315	-1.841427
H	-5.962421	1.715377	-0.621571
H	-3.437110	-3.455620	-1.148336
H	-2.949079	-2.944097	0.467021
H	-4.591969	-2.644104	-0.102298
H	-1.203993	1.932180	-1.439050
H	0.308565	2.602545	-0.834470
H	0.296553	1.637622	-2.310062
H	3.213718	1.783339	2.544585
H	4.257201	0.337995	2.524300
H	2.787039	0.362885	3.518206
H	5.193662	-1.184873	-1.748894
H	5.018304	0.579614	-1.685269
H	3.813340	-0.409583	-2.549577

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	1.726307
P2	O7	1.475356
P2	O6	1.585316
P2	O5	1.582148
P2	O3	1.613641
O3	C15	1.374146
O4	C11	1.224358
O5	C17	1.434508
O6	C18	1.434005
N8	C9	1.458420
N8	C10	1.456255
N8	C11	1.339576
C9	H20	1.089531
C9	C12	1.519474
C9	H19	1.090027
C10	C13	1.518436
C10	H22	1.088563
C10	H21	1.092997
C11	C14	1.502100
C12	H25	1.090814
C12	H23	1.089878
C12	H24	1.091152
C13	H28	1.090704
C13	H27	1.089162
C13	H26	1.090505
C14	C15	1.330180
C15	C16	1.489155
C16	H30	1.091643
C16	H31	1.091039
C16	H29	1.088000
C17	H32	1.090236
C17	H34	1.087596
C17	H33	1.091089
C18	H35	1.088051
C18	H37	1.091115
C18	H36	1.090264

Solvation input


CPCM Dielectric	-0.03506600Eh
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	-1625.17817506	Eh
Nuclear Repulsion	1802.64221678	Eh
Electronic Energy	-3427.82039184	Eh
One Electron Energy	-5818.93222336	Eh
Two Electron Energy	2391.11183152	Eh
Potential Energy	-3245.27428860	Eh
Kinetic Energy	1620.09611354	Eh
Virial Ratio	2.00313689
Dispersion correction	-0.018112467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62881	18.27673	-0.35208
y	2.33321	-3.86299	-1.52978
z	-10.02815	8.50852	-1.51962
μ [Debye]			5.55337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17817506	Eh
Final Single Point Energy	-1625.19628752
CPCM Dielectric	-0.035066	Eh
Nuclear Repulsion	1802.64221678	Eh
Dispersion correction	-0.018112467	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License