Phosphamidon_Z_CONF104_octanol

Title:	Phosphamidon_Z_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395970
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_CONF104_octanol
Cl	-0.773301	-1.874597	0.628926
P	2.597873	-0.376021	0.149014
O	1.465021	-0.152618	1.271344
O	-2.758928	0.723981	1.816833
O	1.721456	-0.462937	-1.166500
O	3.351373	1.010697	-0.050189
O	3.462272	-1.509897	0.514373
N	-2.753366	0.578088	-0.439738
C	-4.135341	1.040496	-0.519084
C	-2.059527	0.326743	-1.694394
C	-2.197500	0.429607	0.769647
C	-5.160572	-0.033986	-0.193555
C	-2.605330	-0.857139	-2.472740
C	-0.815894	-0.157374	0.821068
C	0.286427	0.532003	1.096130
C	0.357207	2.004357	1.286927
C	2.330737	-0.684482	-2.445989
C	4.466006	1.378693	0.771377
H	-4.267642	1.898082	0.142457
H	-4.291354	1.406530	-1.534121
H	-2.130943	1.231987	-2.302141
H	-0.999939	0.183212	-1.495387
H	-5.066366	-0.894091	-0.856250
H	-5.069860	-0.385250	0.833466
H	-6.165994	0.370828	-0.315459
H	-2.559866	-1.775666	-1.888211
H	-3.636997	-0.701231	-2.789154
H	-2.007492	-1.002612	-3.373354
H	0.979241	2.466805	0.518021
H	-0.623088	2.472615	1.245659
H	0.801471	2.237916	2.256211
H	2.837354	0.215550	-2.794570
H	1.527846	-0.933790	-3.134691
H	3.038758	-1.512531	-2.412170
H	4.923591	2.248040	0.306793
H	5.201976	0.577938	0.829153
H	4.137846	1.643619	1.776600

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	1.728464
P2	O5	1.583110
P2	O7	1.471852
P2	O3	1.610244
P2	O6	1.590733
O3	C15	1.374223
O4	C11	1.224114
O5	C17	1.434363
O6	C18	1.432759
N8	C10	1.455592
N8	C9	1.459442
N8	C11	1.339271
C9	H20	1.090239
C9	H19	1.091143
C9	C12	1.520388
C10	H21	1.092668
C10	H22	1.087627
C10	C13	1.518321
C11	C14	1.502007
C12	H23	1.089872
C12	H24	1.089214
C12	H25	1.090692
C13	H26	1.089694
C13	H27	1.090304
C13	H28	1.090724
C14	C15	1.328914
C15	C16	1.486351
C16	H30	1.087174
C16	H31	1.091527
C16	H29	1.091788
C17	H32	1.090058
C17	H33	1.086784
C17	H34	1.090001
C18	H36	1.089127
C18	H35	1.086732
C18	H37	1.090114

Solvation input


CPCM Dielectric	-0.03827122Eh
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	-1625.17767880	Eh
Nuclear Repulsion	1834.47926967	Eh
Electronic Energy	-3459.65694847	Eh
One Electron Energy	-5881.83545156	Eh
Two Electron Energy	2422.17850309	Eh
Potential Energy	-3245.28160163	Eh
Kinetic Energy	1620.10392283	Eh
Virial Ratio	2.00313175
Dispersion correction	-0.019707934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.85884	14.12583	0.26699
y	12.96961	-10.72904	2.24057
z	-15.67541	12.59522	-3.08019
μ [Debye]			9.70522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1776788	Eh
Final Single Point Energy	-1625.19738673
CPCM Dielectric	-0.03827122	Eh
Nuclear Repulsion	1834.47926967	Eh
Dispersion correction	-0.019707934	Eh

Report data

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