Phosphamidon_Z_CONF186_octanol

Title:	Phosphamidon_Z_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395923
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_CONF186_octanol
Cl	-0.344507	-1.174363	1.741550
P	2.737675	0.735547	-0.551063
O	1.440551	0.571721	0.406104
O	-2.693499	1.434481	1.185169
O	3.793758	-0.084785	0.295690
O	2.467004	-0.175423	-1.812933
O	3.076053	2.120260	-0.914603
N	-3.036623	-0.460836	0.001523
C	-4.474730	-0.228189	-0.043181
C	-2.532390	-1.571426	-0.794054
C	-2.260755	0.426949	0.639912
C	-4.891556	0.679487	-1.187549
C	-2.799383	-2.933454	-0.177317
C	-0.791385	0.135949	0.700162
C	0.144967	0.883643	0.116522
C	-0.125966	2.031210	-0.791561
C	4.399449	0.466743	1.474225
C	2.204745	-1.582672	-1.724011
H	-4.963893	-1.197401	-0.142553
H	-4.800565	0.184743	0.910345
H	-3.002118	-1.515918	-1.779362
H	-1.466179	-1.435453	-0.967605
H	-4.460957	1.675924	-1.089496
H	-4.590694	0.270363	-2.153206
H	-5.976938	0.785223	-1.199538
H	-2.382589	-3.711420	-0.817876
H	-2.341542	-3.026772	0.806186
H	-3.866307	-3.134884	-0.075427
H	-1.191440	2.213189	-0.900600
H	0.332996	2.943289	-0.408357
H	0.274265	1.848517	-1.790692
H	3.688537	0.484793	2.300098
H	4.776794	1.473442	1.295626
H	5.231233	-0.182905	1.733085
H	3.133190	-2.133901	-1.579991
H	1.757553	-1.877110	-2.669709
H	1.512431	-1.822132	-0.916550

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	1.732370
P2	O7	1.471085
P2	O3	1.620351
P2	O5	1.582797
P2	O6	1.579698
O3	C15	1.363705
O4	C11	1.224620
O5	C17	1.435266
O6	C18	1.434237
N8	C9	1.457489
N8	C10	1.456229
N8	C11	1.340774
C9	H20	1.088987
C9	C12	1.518946
C9	H19	1.090196
C10	C13	1.518805
C10	H21	1.092958
C10	H22	1.088767
C11	C14	1.499119
C12	H24	1.091052
C12	H25	1.090586
C12	H23	1.089916
C13	H27	1.088855
C13	H28	1.090542
C13	H26	1.090534
C14	C15	1.332830
C15	C16	1.488264
C16	H30	1.090587
C16	H31	1.091707
C16	H29	1.086389
C17	H32	1.089857
C17	H34	1.086699
C17	H33	1.089830
C18	H37	1.090244
C18	H36	1.086747
C18	H35	1.089314

Solvation input


CPCM Dielectric	-0.03676038Eh
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	-1625.17868423	Eh
Nuclear Repulsion	1810.52990695	Eh
Electronic Energy	-3435.70859118	Eh
One Electron Energy	-5833.40026276	Eh
Two Electron Energy	2397.69167158	Eh
Potential Energy	-3245.28010681	Eh
Kinetic Energy	1620.10142257	Eh
Virial Ratio	2.00313392
Dispersion correction	-0.019145504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.46271	18.98080	-0.48191
y	-7.09894	4.23869	-2.86025
z	-10.73306	9.72602	-1.00704
μ [Debye]			7.80436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17868423	Eh
Final Single Point Energy	-1625.19782974
CPCM Dielectric	-0.03676038	Eh
Nuclear Repulsion	1810.52990695	Eh
Dispersion correction	-0.019145504	Eh

Report data

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