Phosphamidon_Z_CONF69_octanol

Title:	Phosphamidon_Z_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395908
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_CONF69_octanol
Cl	-0.790096	0.842024	-2.067347
P	2.573721	0.316217	-0.300869
O	1.369840	1.383682	-0.217596
O	-2.956921	1.788335	0.372812
O	3.245745	0.520774	1.120839
O	1.898007	-1.115788	-0.169697
O	3.406510	0.546549	-1.493246
N	-2.745444	-0.466036	0.405308
C	-4.110271	-0.654382	0.882354
C	-1.969430	-1.672003	0.143271
C	-2.296328	0.775349	0.187212
C	-5.118941	-0.734293	-0.249786
C	-1.273606	-2.217153	1.375520
C	-0.896574	0.900335	-0.342268
C	0.169227	1.154931	0.409072
C	0.161514	1.278162	1.890491
C	4.369322	-0.278793	1.515251
C	1.715736	-1.973573	-1.304869
H	-4.128868	-1.575019	1.466945
H	-4.367901	0.152409	1.567005
H	-2.657295	-2.418305	-0.258579
H	-1.244401	-1.486311	-0.646839
H	-5.152486	0.192361	-0.822866
H	-4.885101	-1.550689	-0.934909
H	-6.117006	-0.914431	0.151541
H	-1.984051	-2.437059	2.173847
H	-0.757484	-3.146455	1.130998
H	-0.535770	-1.514915	1.762952
H	0.733183	0.477173	2.361731
H	0.614945	2.225618	2.186658
H	-0.846614	1.249797	2.296945
H	5.198917	-0.166745	0.817184
H	4.095469	-1.331372	1.590581
H	4.677866	0.077449	2.494527
H	1.307664	-2.905825	-0.924734
H	2.664870	-2.177035	-1.798544
H	1.019476	-1.543906	-2.023571

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	1.729345
P2	O5	1.585785
P2	O7	1.472533
P2	O3	1.611132
P2	O6	1.588847
O3	C15	1.373503
O4	C11	1.223508
O5	C17	1.434327
O6	C18	1.434445
N8	C9	1.458012
N8	C11	1.338024
N8	C10	1.457813
C9	H20	1.089051
C9	H19	1.090718
C9	C12	1.518401
C10	C13	1.516508
C10	H21	1.091608
C10	H22	1.088312
C11	C14	1.501760
C12	H24	1.091136
C12	H25	1.090709
C12	H23	1.090061
C13	H27	1.090768
C13	H26	1.091062
C13	H28	1.089791
C14	C15	1.328632
C15	C16	1.486556
C16	H30	1.091324
C16	H29	1.091080
C16	H31	1.087351
C17	H34	1.086779
C17	H32	1.089991
C17	H33	1.090226
C18	H36	1.089021
C18	H37	1.089002
C18	H35	1.086333

Solvation input


CPCM Dielectric	-0.03965941Eh
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	-1625.17864441	Eh
Nuclear Repulsion	1850.25905277	Eh
Electronic Energy	-3475.43769717	Eh
One Electron Energy	-5912.84432081	Eh
Two Electron Energy	2437.40662364	Eh
Potential Energy	-3245.29069334	Eh
Kinetic Energy	1620.11204893	Eh
Virial Ratio	2.00312731
Dispersion correction	-0.021173386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.80885	12.77016	-0.03869
y	-20.20585	16.48065	-3.72520
z	15.70532	-13.72025	1.98507
μ [Debye]			10.72962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17864441	Eh
Final Single Point Energy	-1625.19981779
CPCM Dielectric	-0.03965941	Eh
Nuclear Repulsion	1850.25905277	Eh
Dispersion correction	-0.021173386	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License