Phosphamidon_E_CONF109_water

Title:	Phosphamidon_E_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381111
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_CONF109_water
Cl	-1.814732	-2.258091	1.810742
P	1.828678	0.350781	-0.577723
O	0.512763	-0.544086	-0.849243
O	-1.114125	0.840180	1.995266
O	1.830754	0.511551	0.991454
O	3.075485	-0.606312	-0.805989
O	1.777651	1.562064	-1.420188
N	-2.164639	0.854825	-0.005094
C	-2.486332	2.273395	0.133320
C	-2.691534	0.170868	-1.179628
C	-1.437191	0.275712	0.951913
C	-1.318744	3.191153	-0.190411
C	-2.195629	0.731524	-2.500541
C	-1.005889	-1.150691	0.762767
C	0.001951	-1.525113	-0.020702
C	0.597661	-2.873278	-0.180680
C	2.275027	1.701248	1.663793
C	3.405110	-1.055386	-2.130065
H	-3.319181	2.480598	-0.537739
H	-2.852503	2.465326	1.142431
H	-2.457534	-0.888687	-1.111834
H	-3.781167	0.245475	-1.143740
H	-0.485358	3.049319	0.497083
H	-0.953934	3.033124	-1.204726
H	-1.640888	4.229567	-0.108729
H	-2.518527	1.761170	-2.655343
H	-1.110532	0.697540	-2.581382
H	-2.612419	0.136924	-3.313815
H	1.631299	-2.884149	0.170411
H	0.048135	-3.629157	0.373082
H	0.604210	-3.157738	-1.233880
H	3.328690	1.603747	1.918640
H	1.686795	1.791137	2.572431
H	2.129461	2.590314	1.052628
H	4.277900	-1.694536	-2.033739
H	3.646055	-0.214266	-2.778908
H	2.589114	-1.631913	-2.565800

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	1.725924
P2	O3	1.614355
P2	O5	1.577393
P2	O7	1.476332
P2	O6	1.588288
O3	C15	1.381963
O4	C11	1.229464
O5	C17	1.436940
O6	C18	1.436488
N8	C9	1.461159
N8	C11	1.334322
N8	C10	1.457719
C9	H20	1.090515
C9	C12	1.519981
C9	H19	1.089445
C10	H22	1.092774
C10	C13	1.518245
C10	H21	1.087202
C11	C14	1.502140
C12	H23	1.089632
C12	H25	1.090299
C12	H24	1.089447
C13	H27	1.088635
C13	H28	1.090265
C13	H26	1.090137
C14	C15	1.330322
C15	C16	1.482569
C16	H29	1.091692
C16	H30	1.086271
C16	H31	1.090959
C17	H34	1.088646
C17	H32	1.088420
C17	H33	1.086149
C18	H35	1.086073
C18	H37	1.089999
C18	H36	1.089282

Solvation input


CPCM Dielectric	-0.04469349Eh
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	-1625.17034944	Eh
Nuclear Repulsion	1890.55783661	Eh
Electronic Energy	-3515.72818605	Eh
One Electron Energy	-5995.03117622	Eh
Two Electron Energy	2479.30299017	Eh
Potential Energy	-3245.26042471	Eh
Kinetic Energy	1620.09007526	Eh
Virial Ratio	2.00313580
Dispersion correction	-0.022037790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75659	0.90261	0.14602
y	12.01274	-13.31212	-1.29938
z	-14.56095	12.75628	-1.80467
μ [Debye]			5.66457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17034944	Eh
Final Single Point Energy	-1625.19238723
CPCM Dielectric	-0.04469349	Eh
Nuclear Repulsion	1890.55783661	Eh
Dispersion correction	-0.022037790	Eh

Report data

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