Phosphamidon_Z_CONF134_gas

Title:	Phosphamidon_Z_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381074
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_CONF134_gas
Cl	-0.479546	1.498298	-1.141153
P	2.667688	-0.132840	0.171618
O	1.386222	-0.707184	-0.637154
O	-1.973756	0.626232	1.790769
O	3.647235	-0.066561	-1.072415
O	2.348549	1.401664	0.458285
O	3.068697	-0.910794	1.352999
N	-3.126651	-0.284394	0.069333
C	-4.378613	-0.223461	0.807100
C	-3.174103	-0.789526	-1.291313
C	-2.006185	0.173267	0.663896
C	-5.087240	1.113014	0.654540
C	-3.093264	-2.305476	-1.370563
C	-0.736959	0.119880	-0.136977
C	0.191842	-0.817709	0.026660
C	0.026504	-2.038362	0.867320
C	4.991990	0.358532	-0.886486
C	1.838220	1.837701	1.719023
H	-5.015171	-1.034312	0.447168
H	-4.179916	-0.422779	1.859174
H	-4.105600	-0.438479	-1.742102
H	-2.375362	-0.342847	-1.880725
H	-5.300298	1.338376	-0.391243
H	-6.036456	1.102229	1.190726
H	-4.480424	1.919970	1.061853
H	-2.131351	-2.664945	-1.006539
H	-3.877105	-2.783544	-0.782052
H	-3.204819	-2.638382	-2.402562
H	-0.977296	-2.123035	1.275678
H	0.231770	-2.928910	0.271186
H	0.735044	-2.033861	1.696043
H	5.503052	0.207876	-1.833950
H	5.494982	-0.224919	-0.114313
H	5.038139	1.416955	-0.625679
H	1.964162	2.917148	1.749018
H	2.384956	1.387567	2.547068
H	0.777654	1.603264	1.818284

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	1.724722
P2	O7	1.470266
P2	O5	1.584779
P2	O3	1.620536
P2	O6	1.593339
O3	C15	1.370915
O4	C11	1.214937
O5	C17	1.422547
O6	C18	1.428294
N8	C9	1.454449
N8	C11	1.348482
N8	C10	1.452160
C9	C12	1.520392
C9	H20	1.089067
C9	H19	1.091896
C10	H22	1.088538
C10	C13	1.520171
C10	H21	1.092763
C11	C14	1.501726
C12	H23	1.090800
C12	H25	1.088718
C12	H24	1.090240
C13	H26	1.089499
C13	H28	1.090088
C13	H27	1.090551
C14	C15	1.329858
C15	C16	1.491321
C16	H31	1.090335
C16	H30	1.091140
C16	H29	1.086987
C17	H32	1.087000
C17	H34	1.091059
C17	H33	1.090719
C18	H35	1.087183
C18	H37	1.090694
C18	H36	1.089587

Total SCF energy

	Value	Units
Total Energy	-1625.15468543	Eh
Nuclear Repulsion	1831.17578304	Eh
Electronic Energy	-3456.33046846	Eh
One Electron Energy	-5874.93354610	Eh
Two Electron Energy	2418.60307764	Eh
Potential Energy	-3245.33545422	Eh
Kinetic Energy	1620.18076879	Eh
Virial Ratio	2.00306998
Dispersion correction	-0.019628303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.00228	19.27226	-0.73002
y	-7.99961	7.83822	-0.16138
z	3.72659	-4.55488	-0.82829
μ [Debye]			2.83618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15468543	Eh
Final Single Point Energy	-1625.17431373
Nuclear Repulsion	1831.17578304	Eh
Dispersion correction	-0.019628303	Eh

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