Phosphamidon_Z_CONF151_octanol

Title:	Phosphamidon_Z_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395945
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_CONF151_octanol
Cl	-0.463685	-1.939963	0.896926
P	2.700609	0.616945	0.073340
O	1.311721	-0.064139	-0.385167
O	-2.442229	0.799757	1.701103
O	3.695267	-0.613926	-0.012436
O	3.068554	1.446182	-1.226690
O	2.645508	1.338642	1.357741
N	-3.219098	-0.279193	-0.127690
C	-4.580667	0.183750	0.114143
C	-3.005616	-1.079589	-1.324304
C	-2.247847	0.113836	0.706279
C	-4.826748	1.572156	-0.452253
C	-3.484069	-2.513361	-1.173376
C	-0.849166	-0.333011	0.391069
C	0.068958	0.461308	-0.151223
C	-0.178712	1.853247	-0.615864
C	3.845595	-1.499295	1.106856
C	4.262766	2.240373	-1.269187
H	-5.260535	-0.531591	-0.348391
H	-4.789888	0.161406	1.183107
H	-3.532159	-0.595099	-2.149947
H	-1.950536	-1.061860	-1.591069
H	-4.209127	2.323344	0.040068
H	-4.619147	1.607107	-1.522873
H	-5.870466	1.854897	-0.309177
H	-3.309085	-3.058966	-2.101303
H	-2.951830	-3.029030	-0.374633
H	-4.552208	-2.568250	-0.959541
H	0.121560	1.962598	-1.659030
H	-1.227865	2.128909	-0.541473
H	0.389660	2.574111	-0.024197
H	4.263393	-0.976971	1.966787
H	4.533210	-2.280739	0.794422
H	2.894244	-1.954769	1.384150
H	4.250285	2.770556	-2.217761
H	5.152169	1.611583	-1.223987
H	4.286507	2.965112	-0.455360

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	1.728231
P2	O7	1.474303
P2	O5	1.584849
P2	O3	1.613417
P2	O6	1.585275
O3	C15	1.369410
O4	C11	1.223906
O5	C17	1.435023
O6	C18	1.434813
N8	C11	1.339143
N8	C10	1.455367
N8	C9	1.458311
C9	H20	1.089475
C9	C12	1.519550
C9	H19	1.089895
C10	C13	1.519012
C10	H22	1.088426
C10	H21	1.092550
C11	C14	1.501778
C12	H23	1.090009
C12	H24	1.091122
C12	H25	1.090761
C13	H28	1.090715
C13	H27	1.089579
C13	H26	1.090574
C14	C15	1.329652
C15	C16	1.488196
C16	H31	1.092136
C16	H29	1.091016
C16	H30	1.087311
C17	H33	1.086777
C17	H32	1.089431
C17	H34	1.090604
C18	H36	1.090164
C18	H35	1.086758
C18	H37	1.090011

Solvation input


CPCM Dielectric	-0.03673119Eh
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	-1625.17933837	Eh
Nuclear Repulsion	1791.11046214	Eh
Electronic Energy	-3416.28980051	Eh
One Electron Energy	-5795.55686094	Eh
Two Electron Energy	2379.26706043	Eh
Potential Energy	-3245.28429634	Eh
Kinetic Energy	1620.10495796	Eh
Virial Ratio	2.00313213
Dispersion correction	-0.018462475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.36826	17.42513	0.05687
y	5.29190	-5.89712	-0.60522
z	-11.41365	8.61953	-2.79411
μ [Debye]			7.26820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17933837	Eh
Final Single Point Energy	-1625.19780084
CPCM Dielectric	-0.03673119	Eh
Nuclear Repulsion	1791.11046214	Eh
Dispersion correction	-0.018462475	Eh

Report data

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