Phosphamidon_Z_CONF80_water

Title:	Phosphamidon_Z_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395837
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_CONF80_water
Cl	-0.140150	-1.473968	1.030960
P	2.762435	0.517078	-0.302592
O	1.447516	-0.116404	-1.011404
O	-1.979444	1.504931	1.091425
O	2.424281	0.574692	1.244090
O	3.787359	-0.669191	-0.451346
O	3.234882	1.776018	-0.908720
N	-3.042078	-0.195694	0.042041
C	-4.354713	0.353104	0.366941
C	-3.022033	-1.358355	-0.837282
C	-1.951391	0.466833	0.433594
C	-4.800659	1.422520	-0.614879
C	-3.411794	-2.650615	-0.143351
C	-0.616807	-0.116779	0.075802
C	0.198090	0.431071	-0.820203
C	-0.143863	1.574027	-1.707088
C	1.918003	1.745698	1.902339
C	3.555535	-1.994450	0.053460
H	-5.065306	-0.472879	0.365518
H	-4.341200	0.743591	1.383623
H	-3.709405	-1.159404	-1.662486
H	-2.036419	-1.454336	-1.288442
H	-4.838829	1.034306	-1.633297
H	-5.800734	1.769623	-0.354601
H	-4.134011	2.284506	-0.602691
H	-3.387899	-3.468238	-0.863830
H	-2.725106	-2.895083	0.665818
H	-4.421128	-2.606226	0.266523
H	0.011797	1.290104	-2.748970
H	-1.178288	1.889970	-1.598464
H	0.495891	2.433964	-1.501087
H	2.193427	1.660798	2.949948
H	0.833137	1.789693	1.816578
H	2.352225	2.656395	1.492941
H	4.471843	-2.551304	-0.119243
H	2.738478	-2.476995	-0.479963
H	3.344503	-1.981315	1.121486

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	1.726699
P2	O5	1.584264
P2	O6	1.574748
P2	O3	1.622568
P2	O7	1.474967
O3	C15	1.377444
O4	C11	1.229299
O5	C17	1.435571
O6	C18	1.436970
N8	C9	1.459366
N8	C10	1.457872
N8	C11	1.334861
C9	H20	1.089176
C9	C12	1.518713
C9	H19	1.089584
C10	C13	1.517692
C10	H22	1.088206
C10	H21	1.092256
C11	C14	1.499911
C12	H24	1.090126
C12	H25	1.089765
C12	H23	1.090570
C13	H28	1.090285
C13	H27	1.089064
C13	H26	1.090031
C14	C15	1.329294
C15	C16	1.486555
C16	H31	1.091427
C16	H29	1.091036
C16	H30	1.087039
C17	H34	1.088818
C17	H32	1.086532
C17	H33	1.089139
C18	H35	1.086063
C18	H37	1.088755
C18	H36	1.088564

Solvation input


CPCM Dielectric	-0.04248046Eh
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	-1625.17144383	Eh
Nuclear Repulsion	1839.89695175	Eh
Electronic Energy	-3465.06839558	Eh
One Electron Energy	-5892.54253649	Eh
Two Electron Energy	2427.47414092	Eh
Potential Energy	-3245.27479557	Eh
Kinetic Energy	1620.10335174	Eh
Virial Ratio	2.00312825
Dispersion correction	-0.020256403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.98810	23.59068	-2.39743
y	-0.22911	-2.06153	-2.29064
z	-4.19592	3.91067	-0.28525
μ [Debye]			8.45929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17144383	Eh
Final Single Point Energy	-1625.19170023
CPCM Dielectric	-0.04248046	Eh
Nuclear Repulsion	1839.89695175	Eh
Dispersion correction	-0.020256403	Eh

Report data

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