Phosphamidon_Z_CONF134_octanol

Title:	Phosphamidon_Z_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395963
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_CONF134_octanol
Cl	-0.487458	1.448875	-1.248053
P	2.699470	-0.130739	0.126831
O	1.389434	-0.697499	-0.636180
O	-1.992611	0.696598	1.714879
O	3.553015	0.161183	-1.171948
O	2.298080	1.312730	0.652336
O	3.268754	-1.031941	1.148012
N	-3.140702	-0.250903	0.010243
C	-4.413077	-0.124402	0.711322
C	-3.169816	-0.879755	-1.302976
C	-2.026961	0.195247	0.597286
C	-5.071542	1.224660	0.482641
C	-3.138041	-2.394752	-1.226883
C	-0.746442	0.113275	-0.183229
C	0.192470	-0.800805	0.035619
C	0.051052	-1.964981	0.952293
C	4.929089	0.552090	-1.051811
C	1.906382	1.558245	2.009395
H	-5.063694	-0.923909	0.356093
H	-4.259925	-0.299773	1.775620
H	-4.077431	-0.543546	-1.807457
H	-2.340690	-0.518630	-1.908540
H	-5.242260	1.410150	-0.578898
H	-6.039302	1.257393	0.984531
H	-4.463550	2.038617	0.877834
H	-2.208222	-2.747143	-0.779607
H	-3.969150	-2.787734	-0.639520
H	-3.211532	-2.820364	-2.228339
H	-0.977974	-2.115816	1.268998
H	0.388455	-2.876025	0.457321
H	0.658123	-1.833231	1.849996
H	5.349960	0.520288	-2.052695
H	5.484517	-0.132121	-0.410967
H	5.009461	1.565667	-0.660725
H	1.985533	2.630878	2.166932
H	2.559115	1.047124	2.715472
H	0.874283	1.250448	2.176207

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	1.727643
P2	O7	1.476164
P2	O5	1.581324
P2	O3	1.618517
P2	O6	1.587725
O3	C15	1.376484
O4	C11	1.225376
O5	C17	1.435556
O6	C18	1.433637
N8	C9	1.458236
N8	C11	1.335698
N8	C10	1.456313
C9	H20	1.089468
C9	C12	1.518499
C9	H19	1.090276
C10	C13	1.517240
C10	H22	1.088379
C10	H21	1.091468
C11	C14	1.501883
C12	H23	1.091062
C12	H25	1.090118
C12	H24	1.090653
C13	H26	1.090320
C13	H27	1.090950
C13	H28	1.090624
C14	C15	1.328530
C15	C16	1.488488
C16	H31	1.091679
C16	H30	1.090339
C16	H29	1.087174
C17	H32	1.086238
C17	H34	1.089379
C17	H33	1.089645
C18	H35	1.087025
C18	H37	1.089859
C18	H36	1.088967

Solvation input


CPCM Dielectric	-0.03388243Eh
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	-1625.17757662	Eh
Nuclear Repulsion	1825.64437506	Eh
Electronic Energy	-3450.82195168	Eh
One Electron Energy	-5864.55193466	Eh
Two Electron Energy	2413.72998298	Eh
Potential Energy	-3245.28741660	Eh
Kinetic Energy	1620.10983998	Eh
Virial Ratio	2.00312802
Dispersion correction	-0.019588219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.03355	18.83568	-1.19787
y	-8.10321	7.69674	-0.40646
z	4.77112	-5.76489	-0.99377
μ [Debye]			4.08881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17757662	Eh
Final Single Point Energy	-1625.19716484
CPCM Dielectric	-0.03388243	Eh
Nuclear Repulsion	1825.64437506	Eh
Dispersion correction	-0.019588219	Eh

Report data

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