Phosphamidon_Z_CONF4_octanol

Title:	Phosphamidon_Z_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395915
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_CONF4_octanol
Cl	-0.276548	-1.370803	1.522067
P	2.285099	-0.231293	-0.511871
O	1.544070	0.727220	0.569538
O	-2.701257	0.976489	1.820530
O	3.589565	0.600357	-0.864817
O	2.869527	-1.444296	0.308291
O	1.411098	-0.646058	-1.621702
N	-2.871751	-0.000655	-0.215704
C	-4.318434	0.172388	-0.252245
C	-2.264368	-0.674240	-1.357121
C	-2.190978	0.424221	0.855154
C	-5.057819	-0.992371	0.383850
C	-1.942013	0.267670	-2.502064
C	-0.712558	0.163255	0.852589
C	0.209227	1.035396	0.462378
C	-0.059388	2.396556	-0.070515
C	3.502661	1.829166	-1.598457
C	3.618753	-1.294850	1.520363
H	-4.583766	1.107518	0.239238
H	-4.610548	0.277080	-1.297777
H	-1.367055	-1.206753	-1.049052
H	-2.963780	-1.443211	-1.689761
H	-4.817892	-1.934670	-0.111319
H	-4.812318	-1.090929	1.441446
H	-6.134880	-0.841164	0.303554
H	-2.828249	0.804077	-2.844242
H	-1.191829	1.003064	-2.214535
H	-1.548058	-0.296611	-3.347830
H	-1.120540	2.632888	-0.097512
H	0.434619	3.144637	0.553261
H	0.337842	2.498055	-1.082485
H	2.888541	1.718725	-2.492181
H	4.515350	2.087567	-1.897883
H	3.102841	2.628189	-0.973380
H	3.805231	-2.297981	1.894948
H	3.058663	-0.736738	2.270159
H	4.573002	-0.802441	1.334203

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	1.729636
P2	O3	1.623982
P2	O6	1.576578
P2	O7	1.472288
P2	O5	1.586772
O3	C15	1.374140
O4	C11	1.223657
O5	C17	1.433789
O6	C18	1.432757
N8	C9	1.457454
N8	C10	1.457897
N8	C11	1.338174
C9	H20	1.090609
C9	H19	1.089231
C9	C12	1.519201
C10	H22	1.091395
C10	H21	1.087956
C10	C13	1.517235
C11	C14	1.501278
C12	H23	1.091185
C12	H25	1.090583
C12	H24	1.090181
C13	H27	1.089153
C13	H26	1.090978
C13	H28	1.090382
C14	C15	1.327623
C15	C16	1.486232
C16	H30	1.092138
C16	H31	1.091869
C16	H29	1.087486
C17	H34	1.090420
C17	H33	1.087183
C17	H32	1.089992
C18	H37	1.089823
C18	H35	1.086904
C18	H36	1.089671

Solvation input


CPCM Dielectric	-0.03640569Eh
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	-1625.17982531	Eh
Nuclear Repulsion	1853.22558943	Eh
Electronic Energy	-3478.40541474	Eh
One Electron Energy	-5919.76676983	Eh
Two Electron Energy	2441.36135509	Eh
Potential Energy	-3245.29104053	Eh
Kinetic Energy	1620.11121522	Eh
Virial Ratio	2.00312856
Dispersion correction	-0.020544873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.24439	15.18494	0.94055
y	9.11837	-7.97683	1.14154
z	-12.31824	11.14079	-1.17745
μ [Debye]			4.80536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17982531	Eh
Final Single Point Energy	-1625.20037018
CPCM Dielectric	-0.03640569	Eh
Nuclear Repulsion	1853.22558943	Eh
Dispersion correction	-0.020544873	Eh

Report data

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