Phosphamidon_Z_CONF138_octanol

Title:	Phosphamidon_Z_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395959
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_CONF138_octanol
Cl	-0.591266	0.993532	2.025640
P	2.719330	-0.591394	-0.204244
O	1.372358	-0.611443	0.681288
O	-2.870407	-1.399924	1.136829
O	2.326388	0.503622	-1.289865
O	3.747449	0.047799	0.812798
O	3.204579	-1.880654	-0.723584
N	-2.995034	0.346579	-0.294192
C	-4.414422	0.121573	-0.539192
C	-2.374676	1.461161	-0.997922
C	-2.344415	-0.464328	0.548126
C	-5.303732	0.787283	0.496363
C	-1.930748	1.103877	-2.403864
C	-0.889107	-0.177662	0.786513
C	0.106198	-0.855809	0.222481
C	-0.072976	-1.913316	-0.810174
C	3.122096	0.667712	-2.472499
C	3.535390	1.309939	1.458404
H	-4.639484	0.512963	-1.531653
H	-4.609657	-0.949840	-0.577181
H	-3.103901	2.272858	-1.027880
H	-1.530626	1.841563	-0.426139
H	-6.352745	0.625097	0.245500
H	-5.133300	0.379283	1.492638
H	-5.134442	1.864373	0.534148
H	-1.151151	0.341290	-2.389987
H	-2.759665	0.732136	-3.008034
H	-1.528527	1.986050	-2.903035
H	0.398225	-1.640820	-1.756088
H	0.370920	-2.851382	-0.473344
H	-1.124051	-2.098990	-1.015987
H	3.178211	-0.259077	-3.042578
H	4.128617	1.006412	-2.226012
H	2.630439	1.426987	-3.075038
H	4.473983	1.574002	1.938786
H	2.756078	1.233744	2.215811
H	3.273534	2.089784	0.743140

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	1.730850
P2	O5	1.591237
P2	O6	1.581130
P2	O3	1.612111
P2	O7	1.472200
O3	C15	1.368715
O4	C11	1.224164
O5	C17	1.434817
O6	C18	1.433448
N8	C9	1.457846
N8	C11	1.338049
N8	C10	1.456837
C9	H19	1.090329
C9	H20	1.089718
C9	C12	1.518689
C10	H22	1.088146
C10	C13	1.517036
C10	H21	1.091567
C11	C14	1.502307
C12	H23	1.090718
C12	H25	1.090967
C12	H24	1.089989
C13	H28	1.090497
C13	H27	1.091016
C13	H26	1.090643
C14	C15	1.329905
C15	C16	1.488892
C16	H30	1.091085
C16	H29	1.091347
C16	H31	1.087011
C17	H34	1.086866
C17	H33	1.090210
C17	H32	1.089531
C18	H36	1.089403
C18	H35	1.086947
C18	H37	1.090105

Solvation input


CPCM Dielectric	-0.03848998Eh
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	-1625.18000207	Eh
Nuclear Repulsion	1815.70592162	Eh
Electronic Energy	-3440.88592369	Eh
One Electron Energy	-5843.85334908	Eh
Two Electron Energy	2402.96742539	Eh
Potential Energy	-3245.26980288	Eh
Kinetic Energy	1620.08980081	Eh
Virial Ratio	2.00314193
Dispersion correction	-0.019492733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.56610	16.26922	-0.29688
y	8.45397	-5.25180	3.20217
z	-18.34109	16.06167	-2.27942
μ [Debye]			10.01925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.18000207	Eh
Final Single Point Energy	-1625.19949481
CPCM Dielectric	-0.03848998	Eh
Nuclear Repulsion	1815.70592162	Eh
Dispersion correction	-0.019492733	Eh

Report data

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