Phosphamidon_E_CONF125_octanol

Title:	Phosphamidon_E_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381139
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_E_CONF125_octanol
Cl	-2.153418	-2.156230	1.169756
P	2.214792	-0.335924	-0.873243
O	0.605004	-0.390444	-0.984153
O	-0.433156	0.683151	1.894643
O	2.498987	1.187052	-1.186550
O	2.400372	-0.584533	0.685173
O	2.972338	-1.226282	-1.768944
N	-2.024373	1.182203	0.365603
C	-2.166700	2.543365	0.867695
C	-2.915488	0.790825	-0.717924
C	-1.147818	0.361534	0.954170
C	-3.129533	2.632626	2.039374
C	-2.430125	1.240182	-2.083848
C	-1.066664	-1.041815	0.422383
C	-0.159904	-1.419444	-0.471838
C	0.088574	-2.776440	-1.019028
C	1.848114	2.267399	-0.503653
C	3.684355	-0.940503	1.215802
H	-1.186928	2.932939	1.143077
H	-2.524027	3.160568	0.042899
H	-3.059987	-0.287703	-0.711565
H	-3.895964	1.223097	-0.507282
H	-3.247494	3.671657	2.349222
H	-4.117113	2.253395	1.771915
H	-2.769035	2.066868	2.898354
H	-1.491735	0.756642	-2.354063
H	-3.170212	0.981407	-2.841929
H	-2.280991	2.320074	-2.126499
H	0.168733	-2.736647	-2.105869
H	1.020042	-3.196734	-0.632784
H	-0.712543	-3.464406	-0.762123
H	1.845313	2.123239	0.576432
H	0.826689	2.388770	-0.864119
H	2.414690	3.165746	-0.735763
H	4.038643	-1.879014	0.790831
H	3.554250	-1.060619	2.288125
H	4.419718	-0.156564	1.033414

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	1.726708
P2	O3	1.614525
P2	O5	1.580628
P2	O7	1.472716
P2	O6	1.588996
O3	C15	1.380722
O4	C11	1.224201
O5	C17	1.434271
O6	C18	1.434188
N8	C11	1.337257
N8	C10	1.456466
N8	C9	1.457778
C9	H19	1.089751
C9	H20	1.090372
C9	C12	1.519160
C10	C13	1.517645
C10	H22	1.092045
C10	H21	1.088183
C11	C14	1.502921
C12	H24	1.091176
C12	H25	1.089903
C12	H23	1.090645
C13	H28	1.090975
C13	H26	1.089680
C13	H27	1.090587
C14	C15	1.328325
C15	C16	1.484115
C16	H31	1.086778
C16	H30	1.092458
C16	H29	1.090519
C17	H32	1.089667
C17	H34	1.087157
C17	H33	1.089943
C18	H35	1.089460
C18	H36	1.086845
C18	H37	1.090222

Solvation input


CPCM Dielectric	-0.03699748Eh
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	-1625.17977665	Eh
Nuclear Repulsion	1862.09902179	Eh
Electronic Energy	-3487.27879844	Eh
One Electron Energy	-5937.30405997	Eh
Two Electron Energy	2450.02526153	Eh
Potential Energy	-3245.28046391	Eh
Kinetic Energy	1620.10068727	Eh
Virial Ratio	2.00313505
Dispersion correction	-0.020930670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.18109	6.64634	-1.53475
y	17.48014	-16.19265	1.28749
z	-1.79594	1.67183	-0.12411
μ [Debye]			5.10168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17977665	Eh
Final Single Point Energy	-1625.20070732
CPCM Dielectric	-0.03699748	Eh
Nuclear Repulsion	1862.09902179	Eh
Dispersion correction	-0.020930670	Eh

Report data

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