Phosphamidon_Z_CONF3_octanol

Title:	Phosphamidon_Z_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395917
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_CONF3_octanol
Cl	-0.270993	-1.375976	1.513214
P	2.294489	-0.214641	-0.523393
O	1.543896	0.729216	0.563803
O	-2.699234	0.967629	1.820541
O	3.601347	0.619708	-0.858862
O	2.870772	-1.437155	0.287834
O	1.426616	-0.612073	-1.645602
N	-2.872229	-0.001438	-0.219064
C	-4.318928	0.173079	-0.253208
C	-2.267236	-0.676935	-1.360717
C	-2.190133	0.417758	0.853112
C	-5.058897	-0.988192	0.388089
C	-1.946577	0.261728	-2.508469
C	-0.711124	0.158162	0.847409
C	0.208315	1.033178	0.457547
C	-0.064247	2.393941	-0.072885
C	3.519270	1.854169	-1.583824
C	3.618776	-1.303100	1.503227
H	-4.582323	1.110510	0.234682
H	-4.612715	0.273963	-1.298708
H	-1.369797	-1.209652	-1.053430
H	-2.968235	-1.445462	-1.690769
H	-4.813879	-1.083152	1.446043
H	-6.135750	-0.835885	0.307204
H	-4.820835	-1.932899	-0.103275
H	-1.200209	1.001654	-2.222879
H	-1.548687	-0.304717	-3.350922
H	-2.834270	0.792706	-2.855338
H	0.330552	2.497326	-1.085722
H	-1.125557	2.628953	-0.096811
H	0.429782	3.141715	0.550919
H	4.535697	2.124000	-1.858955
H	3.099112	2.644063	-0.960961
H	2.925129	1.745559	-2.491436
H	4.571391	-0.804668	1.325551
H	3.807805	-2.311353	1.862286
H	3.055262	-0.758196	2.259949

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	1.729333
P2	O3	1.623654
P2	O6	1.576303
P2	O7	1.473265
P2	O5	1.586366
O3	C15	1.373849
O4	C11	1.223708
O5	C17	1.433946
O6	C18	1.433409
N8	C9	1.457587
N8	C10	1.457973
N8	C11	1.338111
C9	H20	1.090669
C9	H19	1.089124
C9	C12	1.519002
C10	H22	1.091315
C10	H21	1.087938
C10	C13	1.516986
C11	C14	1.501629
C12	H25	1.091139
C12	H24	1.090574
C12	H23	1.090100
C13	H26	1.089090
C13	H28	1.090988
C13	H27	1.090368
C14	C15	1.327785
C15	C16	1.485707
C16	H31	1.091953
C16	H29	1.091968
C16	H30	1.087282
C17	H33	1.090148
C17	H32	1.087028
C17	H34	1.090211
C18	H35	1.089715
C18	H36	1.086844
C18	H37	1.089540

Solvation input


CPCM Dielectric	-0.03643323Eh
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	-1625.17995101	Eh
Nuclear Repulsion	1852.29153344	Eh
Electronic Energy	-3477.47148445	Eh
One Electron Energy	-5917.90377892	Eh
Two Electron Energy	2440.43229447	Eh
Potential Energy	-3245.28916632	Eh
Kinetic Energy	1620.10921531	Eh
Virial Ratio	2.00312987
Dispersion correction	-0.020526895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30828	15.24791	0.93963
y	9.07222	-7.94829	1.12393
z	-12.22641	11.07173	-1.15468
μ [Debye]			4.74126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17995101	Eh
Final Single Point Energy	-1625.2004779
CPCM Dielectric	-0.03643323	Eh
Nuclear Repulsion	1852.29153344	Eh
Dispersion correction	-0.020526895	Eh

Report data

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