Phosphamidon_Z_CONF92_water

Title:	Phosphamidon_Z_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395832
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_CONF92_water
Cl	-0.597609	-0.149936	-2.383218
P	2.531902	0.315643	-0.253897
O	1.315591	1.258993	-0.726065
O	-3.046563	1.545399	-0.656520
O	3.022947	1.086534	1.041804
O	1.859293	-0.995434	0.338040
O	3.501461	0.119122	-1.347352
N	-2.799688	-0.570036	0.116588
C	-4.200052	-0.629270	0.528448
C	-1.927623	-1.683587	0.478773
C	-2.347604	0.560754	-0.435594
C	-4.507392	0.097124	1.827562
C	-1.394885	-1.624127	1.898499
C	-0.905873	0.587302	-0.848683
C	0.053624	1.209724	-0.172775
C	-0.122281	1.908791	1.127181
C	4.137086	0.587350	1.800922
C	1.851099	-2.234987	-0.389671
H	-4.817302	-0.230483	-0.277063
H	-4.459964	-1.682928	0.622969
H	-2.499816	-2.599935	0.332651
H	-1.098407	-1.741443	-0.222978
H	-5.576938	0.032542	2.030106
H	-3.983257	-0.345763	2.673353
H	-4.244914	1.153053	1.778157
H	-0.828985	-0.709501	2.075466
H	-2.194502	-1.677638	2.636552
H	-0.729825	-2.470673	2.072267
H	0.409795	1.394387	1.928828
H	0.275640	2.922343	1.061189
H	-1.168206	1.975802	1.415044
H	4.312457	1.300777	2.600719
H	5.031078	0.514724	1.182745
H	3.910641	-0.386978	2.232852
H	1.294248	-2.943135	0.217155
H	2.864829	-2.605458	-0.532781
H	1.361400	-2.131001	-1.356562

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	1.730128
P2	O6	1.587991
P2	O7	1.474554
P2	O3	1.610051
P2	O5	1.585635
O3	C15	1.378810
O4	C11	1.227549
O5	C17	1.437620
O6	C18	1.437401
N8	C9	1.460875
N8	C10	1.460024
N8	C11	1.337150
C9	H20	1.089350
C9	H19	1.090356
C9	C12	1.519804
C10	H22	1.087842
C10	H21	1.090161
C10	C13	1.517553
C11	C14	1.499979
C12	H24	1.089141
C12	H25	1.089184
C12	H23	1.090469
C13	H28	1.090477
C13	H26	1.090000
C13	H27	1.089483
C14	C15	1.328494
C15	C16	1.486446
C16	H29	1.091034
C16	H30	1.090864
C16	H31	1.086883
C17	H33	1.089330
C17	H32	1.086006
C17	H34	1.089567
C18	H35	1.086183
C18	H36	1.088751
C18	H37	1.088805

Solvation input


CPCM Dielectric	-0.04917619Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17201467	Eh
Nuclear Repulsion	1857.67690993	Eh
Electronic Energy	-3482.84892460	Eh
One Electron Energy	-5927.74634704	Eh
Two Electron Energy	2444.89742245	Eh
Potential Energy	-3245.27593957	Eh
Kinetic Energy	1620.10392490	Eh
Virial Ratio	2.00312825
Dispersion correction	-0.021655550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.75539	12.61044	-0.14495
y	-10.66966	7.87119	-2.79846
z	25.52472	-22.12076	3.40396
μ [Debye]			11.20680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17201467	Eh
Final Single Point Energy	-1625.19367022
CPCM Dielectric	-0.04917619	Eh
Nuclear Repulsion	1857.67690993	Eh
Dispersion correction	-0.021655550	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License