Phosphamidon_Z_CONF164_water

Title:	Phosphamidon_Z_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395863
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_CONF164_water
Cl	-0.489686	-1.291950	2.025477
P	2.680225	0.626871	-0.193274
O	1.362223	0.425900	0.708053
O	-2.827437	1.231571	1.415982
O	3.724579	-0.239304	0.616057
O	2.276829	-0.167142	-1.508871
O	3.150103	2.012228	-0.382963
N	-3.070119	-0.574836	0.071652
C	-4.509622	-0.353866	-0.035020
C	-2.459977	-1.585385	-0.788959
C	-2.348913	0.276945	0.809006
C	-4.910870	0.669294	-1.083251
C	-1.999535	-1.072638	-2.141356
C	-0.882058	-0.005321	0.935460
C	0.071680	0.733959	0.374974
C	-0.168316	1.894478	-0.524375
C	3.504000	-1.618718	0.949263
C	2.986322	0.056063	-2.738857
H	-4.965416	-1.317746	-0.260041
H	-4.886186	-0.054343	0.942621
H	-1.625357	-2.054129	-0.270238
H	-3.200543	-2.372974	-0.923942
H	-4.667675	0.335350	-2.090897
H	-5.988921	0.827818	-1.040881
H	-4.428238	1.632094	-0.915391
H	-1.242543	-0.294481	-2.043059
H	-1.556223	-1.894775	-2.704154
H	-2.823164	-0.675794	-2.732987
H	-1.229476	2.084716	-0.658203
H	0.283285	2.795364	-0.106329
H	0.258073	1.731903	-1.515519
H	2.765376	-1.708571	1.744199
H	4.455429	-2.009145	1.298790
H	3.181082	-2.193774	0.082224
H	2.539097	-0.604358	-3.476042
H	4.042526	-0.190969	-2.634552
H	2.880751	1.088211	-3.068204

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	1.731331
P2	O3	1.609319
P2	O7	1.475121
P2	O5	1.579858
P2	O6	1.588704
O3	C15	1.367970
O4	C11	1.228298
O5	C17	1.436128
O6	C18	1.437382
N8	C10	1.460867
N8	C9	1.460266
N8	C11	1.337670
C9	H19	1.089701
C9	H20	1.089631
C9	C12	1.518764
C10	H21	1.088753
C10	C13	1.517858
C10	H22	1.089475
C11	C14	1.499109
C12	H23	1.089042
C12	H24	1.090467
C12	H25	1.089997
C13	H26	1.090058
C13	H27	1.090494
C13	H28	1.088980
C14	C15	1.330525
C15	C16	1.487693
C16	H31	1.091148
C16	H30	1.091009
C16	H29	1.086352
C17	H33	1.086195
C17	H32	1.088835
C17	H34	1.089368
C18	H37	1.088551
C18	H35	1.086098
C18	H36	1.089712

Solvation input


CPCM Dielectric	-0.04797175Eh
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	-1625.17214030	Eh
Nuclear Repulsion	1820.81289546	Eh
Electronic Energy	-3445.98503575	Eh
One Electron Energy	-5854.06826893	Eh
Two Electron Energy	2408.08323318	Eh
Potential Energy	-3245.27645719	Eh
Kinetic Energy	1620.10431690	Eh
Virial Ratio	2.00312808
Dispersion correction	-0.019849026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87626	16.38669	-0.48957
y	-3.39602	0.26091	-3.13511
z	-22.11131	19.16640	-2.94490
μ [Debye]			11.00369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1721403	Eh
Final Single Point Energy	-1625.19198932
CPCM Dielectric	-0.04797175	Eh
Nuclear Repulsion	1820.81289546	Eh
Dispersion correction	-0.019849026	Eh

Report data

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