Phosphamidon_Z_CONF14_water

Title:	Phosphamidon_Z_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395886
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_CONF14_water
Cl	-0.223187	-1.141640	1.685208
P	2.262050	-0.094955	-0.457687
O	1.458328	0.935200	0.500564
O	-2.786252	1.047182	1.765450
O	3.358434	0.808994	-1.152051
O	3.038525	-0.958977	0.617330
O	1.424016	-0.806821	-1.440480
N	-2.908493	-0.121186	-0.172289
C	-4.364041	-0.031774	-0.216022
C	-2.267506	-0.879319	-1.241838
C	-2.248816	0.440898	0.842709
C	-5.042223	-1.140515	0.568216
C	-2.007439	-0.059573	-2.490660
C	-0.758060	0.275733	0.847291
C	0.107640	1.154396	0.354552
C	-0.239709	2.423910	-0.332387
C	4.266888	1.648706	-0.426089
C	3.043217	-2.393953	0.615953
H	-4.677703	0.944902	0.149777
H	-4.660630	-0.078172	-1.263936
H	-1.338781	-1.319046	-0.884899
H	-2.922257	-1.720383	-1.475152
H	-4.752835	-2.123731	0.195235
H	-4.794746	-1.090128	1.628385
H	-6.124713	-1.053665	0.472962
H	-1.298206	0.745341	-2.301978
H	-1.590216	-0.698735	-3.268807
H	-2.925773	0.381412	-2.880119
H	0.160220	2.429393	-1.347969
H	-1.313096	2.586408	-0.388342
H	0.202298	3.268317	0.199653
H	4.878287	1.067282	0.263030
H	3.731731	2.423596	0.121727
H	4.912187	2.117744	-1.163272
H	2.123149	-2.807448	0.206984
H	3.145110	-2.711673	1.650210
H	3.891142	-2.758685	0.038889

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	1.731225
P2	O3	1.620319
P2	O5	1.581557
P2	O7	1.474767
P2	O6	1.582754
O3	C15	1.376127
O4	C11	1.227953
O5	C17	1.434373
O6	C18	1.434984
N8	C10	1.459303
N8	C9	1.458947
N8	C11	1.334666
C9	H20	1.090065
C9	H19	1.089077
C9	C12	1.517981
C10	H22	1.091111
C10	H21	1.087794
C10	C13	1.516303
C11	C14	1.499885
C12	H24	1.089836
C12	H25	1.090138
C12	H23	1.090676
C13	H28	1.090634
C13	H26	1.089265
C13	H27	1.090007
C14	C15	1.328261
C15	C16	1.484656
C16	H29	1.091504
C16	H31	1.091540
C16	H30	1.087059
C17	H33	1.089472
C17	H34	1.086207
C17	H32	1.089379
C18	H35	1.088466
C18	H36	1.086745
C18	H37	1.088581

Solvation input


CPCM Dielectric	-0.04387014Eh
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	-1625.17118560	Eh
Nuclear Repulsion	1849.07912013	Eh
Electronic Energy	-3474.25030573	Eh
One Electron Energy	-5911.80184946	Eh
Two Electron Energy	2437.55154373	Eh
Potential Energy	-3245.28203624	Eh
Kinetic Energy	1620.11085065	Eh
Virial Ratio	2.00312345
Dispersion correction	-0.020064265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.04569	15.12531	1.07961
y	1.87733	-1.97607	-0.09874
z	-12.31782	11.05349	-1.26434
μ [Debye]			4.23334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1711856	Eh
Final Single Point Energy	-1625.19124986
CPCM Dielectric	-0.04387014	Eh
Nuclear Repulsion	1849.07912013	Eh
Dispersion correction	-0.020064265	Eh

Report data

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