Phosphamidon_Z_CONF1_octanol

Title:	Phosphamidon_Z_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395972
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_CONF1_octanol
Cl	-0.182133	-1.573461	1.233803
P	2.391704	-0.081058	-0.533658
O	1.554095	0.721402	0.601986
O	-2.627009	0.796454	1.846530
O	3.658527	0.851303	-0.744888
O	3.018612	-1.329228	0.196806
O	1.589221	-0.427378	-1.718955
N	-2.901233	-0.182728	-0.173488
C	-4.346636	0.002860	-0.119130
C	-2.356007	-0.737318	-1.405025
C	-2.161376	0.252079	0.853874
C	-4.781990	1.387965	-0.565718
C	-2.578012	-2.232698	-1.545077
C	-0.679248	0.018787	0.781805
C	0.207365	0.970046	0.509500
C	-0.127848	2.358090	0.100631
C	3.517012	2.156910	-1.317944
C	3.757686	-1.242228	1.421659
H	-4.799945	-0.751743	-0.761642
H	-4.698278	-0.201424	0.891765
H	-2.823190	-0.211689	-2.241310
H	-1.293130	-0.510955	-1.466596
H	-5.870031	1.460473	-0.541262
H	-4.383049	2.166163	0.084782
H	-4.460034	1.597439	-1.586742
H	-2.151186	-2.577112	-2.487486
H	-2.098221	-2.785258	-0.738007
H	-3.637129	-2.492643	-1.552620
H	0.253964	2.552857	-0.904303
H	-1.198710	2.546448	0.093492
H	0.336306	3.078124	0.776816
H	4.520208	2.517787	-1.528876
H	3.035449	2.839649	-0.617708
H	2.950576	2.125935	-2.248754
H	4.675088	-0.669743	1.289016
H	4.013236	-2.260633	1.701880
H	3.159904	-0.796969	2.216639

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	1.728201
P2	O5	1.587059
P2	O6	1.576236
P2	O3	1.623336
P2	O7	1.472700
O3	C15	1.372610
O4	C11	1.224142
O5	C17	1.432840
O6	C18	1.433201
N8	C9	1.458282
N8	C11	1.338625
N8	C10	1.456546
C9	C12	1.519042
C9	H20	1.089630
C9	H19	1.089833
C10	H22	1.088457
C10	C13	1.518243
C10	H21	1.092666
C11	C14	1.502106
C12	H24	1.089907
C12	H25	1.090883
C12	H23	1.090729
C13	H26	1.090383
C13	H28	1.090577
C13	H27	1.089442
C14	C15	1.328581
C15	C16	1.485331
C16	H31	1.091382
C16	H29	1.092523
C16	H30	1.087325
C17	H33	1.090122
C17	H32	1.086797
C17	H34	1.090053
C18	H36	1.086728
C18	H37	1.089767
C18	H35	1.089477

Solvation input


CPCM Dielectric	-0.03577650Eh
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	-1625.17971188	Eh
Nuclear Repulsion	1839.54605470	Eh
Electronic Energy	-3464.72576658	Eh
One Electron Energy	-5892.41037968	Eh
Two Electron Energy	2427.68461310	Eh
Potential Energy	-3245.28451487	Eh
Kinetic Energy	1620.10480299	Eh
Virial Ratio	2.00313246
Dispersion correction	-0.019775068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.04484	16.74722	0.70238
y	9.77213	-8.57944	1.19269
z	-10.33685	9.42928	-0.90757
μ [Debye]			4.20706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17971188	Eh
Final Single Point Energy	-1625.19948694
CPCM Dielectric	-0.0357765	Eh
Nuclear Repulsion	1839.5460547	Eh
Dispersion correction	-0.019775068	Eh

Report data

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