Phosphamidon_Z_CONF137_water

Title:	Phosphamidon_Z_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395889
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_CONF137_water
Cl	-0.505093	-0.371712	1.931560
P	2.671969	0.303909	-0.168179
O	1.338235	-0.590778	-0.320184
O	-2.247613	1.916409	0.104951
O	2.379819	1.062411	1.188889
O	3.731572	-0.800515	0.238387
O	3.014402	1.143533	-1.335883
N	-3.191062	-0.127876	-0.130336
C	-4.523816	0.437806	-0.315555
C	-3.083444	-1.582313	-0.169052
C	-2.157643	0.691506	0.066887
C	-5.230696	0.720994	0.997446
C	-2.974895	-2.136813	-1.576129
C	-0.812313	0.063014	0.289455
C	0.114678	-0.046600	-0.655979
C	-0.074850	0.307569	-2.087947
C	3.210536	2.154793	1.616977
C	4.414201	-1.569783	-0.766768
H	-4.451693	1.343185	-0.917109
H	-5.100256	-0.276242	-0.903158
H	-2.234715	-1.909240	0.428009
H	-3.968850	-1.982484	0.327112
H	-5.328155	-0.183797	1.598423
H	-4.699635	1.467817	1.587134
H	-6.233865	1.100945	0.803184
H	-3.821158	-1.835380	-2.194726
H	-2.058533	-1.804642	-2.063835
H	-2.962299	-3.226258	-1.541504
H	0.530849	1.172317	-2.361269
H	0.230044	-0.525499	-2.722227
H	-1.111247	0.542255	-2.316576
H	4.206251	1.801961	1.883555
H	2.733558	2.577914	2.496274
H	3.286029	2.920032	0.845971
H	5.168557	-2.155850	-0.249708
H	4.899500	-0.923486	-1.496449
H	3.723452	-2.242788	-1.274066

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	1.726233
P2	O5	1.581869
P2	O7	1.478432
P2	O6	1.583606
P2	O3	1.613201
O3	C15	1.380572
O4	C11	1.228792
O5	C17	1.437584
O6	C18	1.438086
N8	C11	1.333506
N8	C9	1.459635
N8	C10	1.458927
C9	H19	1.089394
C9	C12	1.517843
C9	H20	1.089690
C10	H21	1.087982
C10	H22	1.090990
C10	C13	1.516285
C11	C14	1.501483
C12	H24	1.089726
C12	H25	1.090160
C12	H23	1.090559
C13	H28	1.090068
C13	H26	1.090727
C13	H27	1.089915
C14	C15	1.328598
C15	C16	1.487242
C16	H29	1.090580
C16	H30	1.090538
C16	H31	1.086953
C17	H32	1.089496
C17	H33	1.086141
C17	H34	1.088917
C18	H36	1.088875
C18	H37	1.089689
C18	H35	1.086222

Solvation input


CPCM Dielectric	-0.04517744Eh
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	-1625.17217617	Eh
Nuclear Repulsion	1807.87874498	Eh
Electronic Energy	-3433.05092115	Eh
One Electron Energy	-5829.49507130	Eh
Two Electron Energy	2396.44415015	Eh
Potential Energy	-3245.27338101	Eh
Kinetic Energy	1620.10120484	Eh
Virial Ratio	2.00313003
Dispersion correction	-0.018387765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.77352	17.29081	-0.48271
y	-4.78939	2.32909	-2.46030
z	-11.06729	10.60709	-0.46020
μ [Debye]			6.47928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17217617	Eh
Final Single Point Energy	-1625.19056394
CPCM Dielectric	-0.04517744	Eh
Nuclear Repulsion	1807.87874498	Eh
Dispersion correction	-0.018387765	Eh

Report data

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