Phosphamidon_Z_CONF146_octanol

Title:	Phosphamidon_Z_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395951
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_CONF146_octanol
Cl	-0.719978	-0.038768	2.266208
P	2.762125	0.338584	-0.365147
O	1.305021	0.015517	0.242694
O	-2.688223	1.883007	0.270052
O	3.689946	-0.186382	0.806774
O	2.903055	-0.808782	-1.449202
O	2.976101	1.728326	-0.808880
N	-3.170911	-0.293694	-0.114452
C	-4.552659	0.007302	-0.466397
C	-2.787460	-1.699225	-0.112644
C	-2.350607	0.707228	0.229212
C	-5.464279	0.069379	0.746473
C	-2.385271	-2.212550	-1.482224
C	-0.943562	0.329781	0.590120
C	0.082482	0.363723	-0.256241
C	-0.034105	0.726013	-1.695688
C	3.939178	0.618693	1.967830
C	4.042435	-0.863703	-2.318191
H	-4.589263	0.944699	-1.020456
H	-4.892286	-0.770701	-1.151141
H	-1.982678	-1.866758	0.600315
H	-3.639873	-2.267609	0.264736
H	-5.443030	-0.864644	1.309969
H	-5.179973	0.879455	1.418220
H	-6.494023	0.242783	0.431437
H	-1.487118	-1.714054	-1.846348
H	-2.175623	-3.281656	-1.430825
H	-3.177572	-2.066238	-2.217728
H	-1.069597	0.880640	-1.987549
H	0.504263	1.650579	-1.910102
H	0.374951	-0.058040	-2.333857
H	4.697795	0.101048	2.549208
H	3.035954	0.720764	2.570123
H	4.311270	1.606369	1.696726
H	3.824554	-1.617275	-3.070401
H	4.935146	-1.157549	-1.765824
H	4.215359	0.092524	-2.811579

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	1.730633
P2	O7	1.474472
P2	O6	1.584767
P2	O3	1.611519
P2	O5	1.584247
O3	C15	1.365571
O4	C11	1.223973
O5	C17	1.434682
O6	C18	1.433996
N8	C11	1.338973
N8	C9	1.457289
N8	C10	1.456899
C9	H19	1.089511
C9	C12	1.518538
C9	H20	1.090646
C10	H21	1.088141
C10	H22	1.091826
C10	C13	1.516907
C11	C14	1.500832
C12	H24	1.090090
C12	H25	1.090729
C12	H23	1.091045
C13	H27	1.090680
C13	H28	1.090924
C13	H26	1.089846
C14	C15	1.330506
C15	C16	1.488910
C16	H30	1.091163
C16	H31	1.090562
C16	H29	1.086893
C17	H32	1.086948
C17	H34	1.089703
C17	H33	1.090408
C18	H36	1.090132
C18	H37	1.089819
C18	H35	1.086813

Solvation input


CPCM Dielectric	-0.03588537Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17908624	Eh
Nuclear Repulsion	1790.47539938	Eh
Electronic Energy	-3415.65448562	Eh
One Electron Energy	-5793.96983914	Eh
Two Electron Energy	2378.31535352	Eh
Potential Energy	-3245.28434881	Eh
Kinetic Energy	1620.10526257	Eh
Virial Ratio	2.00313179
Dispersion correction	-0.018431023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.09877	15.38731	0.28855
y	-9.01623	6.20742	-2.80881
z	-13.19255	12.12299	-1.06956
μ [Debye]			7.67464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17908624	Eh
Final Single Point Energy	-1625.19751726
CPCM Dielectric	-0.03588537	Eh
Nuclear Repulsion	1790.47539938	Eh
Dispersion correction	-0.018431023	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License