Phosphamidon_E_CONF16_water

Title:	Phosphamidon_E_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381097
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_CONF16_water
Cl	-2.392850	-1.957339	0.467232
P	2.082393	-0.001220	-0.725891
O	1.342052	-0.728421	0.518681
O	-0.775004	0.789142	2.026910
O	2.970008	1.059627	0.041499
O	3.140617	-1.019713	-1.304944
O	1.151194	0.482123	-1.762190
N	-1.745297	1.239757	0.036390
C	-2.023533	2.616798	0.436936
C	-2.136705	0.848113	-1.311001
C	-1.148838	0.427888	0.913852
C	-3.210269	2.763580	1.373997
C	-3.639422	0.790458	-1.515706
C	-0.947965	-1.008908	0.520437
C	0.251610	-1.561395	0.357908
C	0.585056	-2.978768	0.077909
C	2.365943	2.185333	0.699881
C	4.161124	-1.640998	-0.508942
H	-1.127153	3.043948	0.889994
H	-2.203461	3.182212	-0.477062
H	-1.700649	1.569226	-2.005243
H	-1.686085	-0.111160	-1.554398
H	-3.363440	3.818912	1.601580
H	-4.126573	2.383892	0.922718
H	-3.053177	2.242473	2.317297
H	-3.850612	0.452849	-2.530550
H	-4.115328	0.095159	-0.825408
H	-4.106440	1.767917	-1.393307
H	1.112588	-3.069738	-0.873644
H	1.245352	-3.366290	0.855805
H	-0.297864	-3.609370	0.034819
H	1.808734	1.868429	1.580105
H	1.707783	2.730819	0.023998
H	3.178449	2.836878	1.008841
H	3.745440	-2.109029	0.382756
H	4.921380	-0.915946	-0.222774
H	4.614402	-2.407194	-1.131364

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	1.729175
P2	O3	1.620458
P2	O5	1.581817
P2	O7	1.474675
P2	O6	1.578755
O3	C15	1.381578
O4	C11	1.228476
O5	C17	1.437211
O6	C18	1.435635
N8	C11	1.335977
N8	C10	1.456725
N8	C9	1.460854
C9	H19	1.091428
C9	H20	1.089706
C9	C12	1.519201
C10	H21	1.091843
C10	H22	1.087431
C10	C13	1.517691
C11	C14	1.503166
C12	H24	1.089692
C12	H25	1.089057
C12	H23	1.090404
C13	H27	1.089238
C13	H26	1.090179
C13	H28	1.090190
C14	C15	1.330653
C15	C16	1.482745
C16	H31	1.085847
C16	H30	1.091461
C16	H29	1.091796
C17	H34	1.086339
C17	H32	1.088901
C17	H33	1.089746
C18	H36	1.088844
C18	H37	1.086244
C18	H35	1.089482

Solvation input


CPCM Dielectric	-0.04181968Eh
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	-1625.17305610	Eh
Nuclear Repulsion	1863.57885231	Eh
Electronic Energy	-3488.75190840	Eh
One Electron Energy	-5940.96092107	Eh
Two Electron Energy	2452.20901267	Eh
Potential Energy	-3245.27087945	Eh
Kinetic Energy	1620.09782335	Eh
Virial Ratio	2.00313267
Dispersion correction	-0.021103899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60473	6.35342	0.74869
y	12.55730	-12.85939	-0.30209
z	-1.19346	0.79221	-0.40125
μ [Debye]			2.29157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1730561	Eh
Final Single Point Energy	-1625.19416
CPCM Dielectric	-0.04181968	Eh
Nuclear Repulsion	1863.57885231	Eh
Dispersion correction	-0.021103899	Eh

Report data

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