Phosphamidon_E_CONF75_water

Title:	Phosphamidon_E_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381090
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_E_CONF75_water
Cl	-2.366580	-2.334973	0.725415
P	2.212876	-0.183707	-0.235233
O	0.730363	-0.473101	-0.800142
O	-1.110947	0.431900	1.952776
O	2.824258	0.340999	-1.597932
O	2.061572	1.133433	0.639906
O	2.872701	-1.314092	0.451530
N	-1.999594	1.081693	-0.021958
C	-2.245494	2.433593	0.473653
C	-2.408708	0.806834	-1.394828
C	-1.418672	0.195516	0.786343
C	-1.017762	3.322815	0.391026
C	-3.892063	0.512529	-1.518755
C	-1.170588	-1.185954	0.253249
C	-0.076315	-1.531073	-0.417199
C	0.320336	-2.873806	-0.905490
C	4.146193	0.902683	-1.631892
C	2.286455	1.123623	2.059433
H	-3.049564	2.856250	-0.127598
H	-2.618644	2.385412	1.496265
H	-2.144053	1.679129	-1.994676
H	-1.832006	-0.022689	-1.796056
H	-1.275970	4.334918	0.703207
H	-0.216102	2.970399	1.038977
H	-0.635589	3.376752	-0.629086
H	-4.164001	-0.385786	-0.964080
H	-4.502318	1.338146	-1.150926
H	-4.148934	0.352045	-2.565916
H	0.595959	-2.820269	-1.959331
H	1.182313	-3.254114	-0.356600
H	-0.486523	-3.593911	-0.800162
H	4.186496	1.838490	-1.075839
H	4.372815	1.096665	-2.676217
H	4.881551	0.205708	-1.231067
H	2.107801	2.138699	2.403085
H	3.313830	0.845172	2.288385
H	1.602439	0.447520	2.568864

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	1.724408
P2	O3	1.612674
P2	O7	1.478101
P2	O5	1.583052
P2	O6	1.588590
O3	C15	1.384442
O4	C11	1.229284
O5	C17	1.436717
O6	C18	1.437263
N8	C9	1.460730
N8	C11	1.332715
N8	C10	1.458662
C9	C12	1.518179
C9	H20	1.089632
C9	H19	1.089344
C10	H22	1.087050
C10	C13	1.517338
C10	H21	1.091219
C11	C14	1.501397
C12	H23	1.090175
C12	H25	1.090685
C12	H24	1.089356
C13	H26	1.090222
C13	H28	1.090084
C13	H27	1.090575
C14	C15	1.328925
C15	C16	1.482799
C16	H31	1.086585
C16	H29	1.090603
C16	H30	1.090376
C17	H32	1.089291
C17	H33	1.086094
C17	H34	1.089581
C18	H37	1.088353
C18	H36	1.088785
C18	H35	1.086459

Solvation input


CPCM Dielectric	-0.04131236Eh
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	-1625.17057216	Eh
Nuclear Repulsion	1854.26823918	Eh
Electronic Energy	-3479.43881134	Eh
One Electron Energy	-5922.32029808	Eh
Two Electron Energy	2442.88148674	Eh
Potential Energy	-3245.26503698	Eh
Kinetic Energy	1620.09446482	Eh
Virial Ratio	2.00313322
Dispersion correction	-0.020237375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67384	1.62112	-0.05272
y	18.69228	-16.98470	1.70758
z	-7.09288	4.85996	-2.23293
μ [Debye]			7.14628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17057216	Eh
Final Single Point Energy	-1625.19080954
CPCM Dielectric	-0.04131236	Eh
Nuclear Repulsion	1854.26823918	Eh
Dispersion correction	-0.020237375	Eh

Report data

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