Phosphamidon_Z_CONF180_gas

Title:	Phosphamidon_Z_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395990
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_CONF180_gas
Cl	-0.461199	-1.730797	0.889193
P	2.813452	0.788089	0.162301
O	1.419382	0.061630	-0.270519
O	-2.434450	1.322824	1.159243
O	3.708004	-0.494742	0.450428
O	3.425217	1.322385	-1.199433
O	2.679858	1.804648	1.204754
N	-3.195917	-0.364835	-0.131430
C	-4.568575	0.063629	0.088727
C	-2.978132	-1.349105	-1.175640
C	-2.213740	0.343877	0.475562
C	-4.989178	1.224182	-0.801404
C	-3.398479	-2.758873	-0.789875
C	-0.804605	-0.139078	0.296817
C	0.180537	0.623164	-0.178397
C	0.023425	2.013144	-0.694271
C	3.509214	-1.245454	1.647232
C	3.626721	0.501655	-2.342493
H	-5.215651	-0.797011	-0.088594
H	-4.688864	0.335192	1.136639
H	-3.531185	-1.031413	-2.065772
H	-1.928364	-1.341371	-1.463851
H	-6.038426	1.467289	-0.631024
H	-4.400623	2.113421	-0.584109
H	-4.876189	0.983791	-1.859667
H	-2.845654	-3.108505	0.079392
H	-4.462824	-2.820921	-0.561971
H	-3.203612	-3.443786	-1.615301
H	-1.018353	2.305676	-0.773742
H	0.514133	2.721759	-0.025881
H	0.485737	2.103900	-1.678575
H	3.628423	-0.617069	2.529790
H	4.266665	-2.025374	1.658085
H	2.520775	-1.706553	1.662286
H	2.708502	-0.005119	-2.644151
H	4.402283	-0.243223	-2.164281
H	3.945399	1.158251	-3.148424

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	1.732745
P2	O7	1.462172
P2	O6	1.585575
P2	O5	1.590250
P2	O3	1.630493
O3	C15	1.363284
O4	C11	1.214277
O5	C17	1.426683
O6	C18	1.421544
N8	C9	1.454730
N8	C10	1.451410
N8	C11	1.354763
C9	H20	1.089190
C9	C12	1.521882
C9	H19	1.091261
C10	C13	1.520839
C10	H22	1.088641
C10	H21	1.095048
C11	C14	1.500286
C12	H24	1.088283
C12	H25	1.091089
C12	H23	1.090436
C13	H27	1.090239
C13	H26	1.087880
C13	H28	1.090141
C14	C15	1.333171
C15	C16	1.490924
C16	H31	1.091249
C16	H30	1.090722
C16	H29	1.084985
C17	H32	1.089948
C17	H34	1.090803
C17	H33	1.087256
C18	H37	1.087290
C18	H35	1.091304
C18	H36	1.090000

Total SCF energy

	Value	Units
Total Energy	-1625.15461763	Eh
Nuclear Repulsion	1798.95029534	Eh
Electronic Energy	-3424.10491297	Eh
One Electron Energy	-5810.27570748	Eh
Two Electron Energy	2386.17079451	Eh
Potential Energy	-3245.31588392	Eh
Kinetic Energy	1620.16126629	Eh
Virial Ratio	2.00308201
Dispersion correction	-0.018445527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.68725	20.42924	-0.25801
y	-2.52910	0.95465	-1.57445
z	-12.91479	11.06393	-1.85086
μ [Debye]			6.21113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15461763	Eh
Final Single Point Energy	-1625.17306316
Nuclear Repulsion	1798.95029534	Eh
Dispersion correction	-0.018445527	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License