Phosphamidon_Z_CONF180_octanol

Title:	Phosphamidon_Z_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395926
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_CONF180_octanol
Cl	-0.536981	-1.649662	1.403605
P	2.690377	0.669570	0.248217
O	1.345753	-0.133785	-0.175016
O	-2.508229	1.211979	1.425690
O	3.708926	-0.532335	0.401058
O	3.187489	1.412115	-1.056418
O	2.502530	1.579175	1.388880
N	-3.197376	-0.295232	-0.114371
C	-4.577130	0.165167	-0.021118
C	-2.910929	-1.299646	-1.128952
C	-2.266832	0.306043	0.639153
C	-4.851744	1.379536	-0.892334
C	-3.372973	-2.693602	-0.746193
C	-0.859803	-0.200943	0.517468
C	0.100530	0.433861	-0.146122
C	-0.101731	1.677110	-0.940527
C	3.745502	-1.302650	1.611774
C	3.487920	0.739526	-2.285469
H	-5.221192	-0.660638	-0.323138
H	-4.817157	0.378139	1.019969
H	-3.397060	-0.987359	-2.055568
H	-1.844155	-1.306939	-1.339989
H	-5.906427	1.650312	-0.829730
H	-4.268693	2.244034	-0.575943
H	-4.624642	1.177979	-1.940348
H	-2.856419	-3.055825	0.141596
H	-4.445411	-2.733172	-0.554120
H	-3.162920	-3.384701	-1.562940
H	-1.152774	1.945755	-1.014759
H	0.418482	2.525670	-0.491580
H	0.279211	1.546343	-1.954845
H	3.973734	-0.670828	2.470177
H	4.536677	-2.037828	1.488554
H	2.799575	-1.818932	1.778809
H	2.696668	0.047228	-2.575761
H	4.432546	0.200729	-2.210220
H	3.578499	1.509254	-3.048077

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	1.728653
P2	O7	1.470979
P2	O6	1.581318
P2	O5	1.582839
P2	O3	1.622504
O3	C15	1.368809
O4	C11	1.223778
O5	C17	1.435464
O6	C18	1.432900
N8	C9	1.457527
N8	C10	1.456116
N8	C11	1.339866
C9	H20	1.089418
C9	C12	1.519580
C9	H19	1.089948
C10	C13	1.517598
C10	H22	1.087473
C10	H21	1.092000
C11	C14	1.500524
C12	H24	1.089683
C12	H25	1.091116
C12	H23	1.090686
C13	H27	1.090221
C13	H26	1.089129
C13	H28	1.090328
C14	C15	1.328747
C15	C16	1.489180
C16	H30	1.091892
C16	H31	1.091356
C16	H29	1.087369
C17	H32	1.090020
C17	H34	1.090516
C17	H33	1.087027
C18	H37	1.087316
C18	H35	1.090700
C18	H36	1.090084

Solvation input


CPCM Dielectric	-0.04011174Eh
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	-1625.17956974	Eh
Nuclear Repulsion	1801.56839438	Eh
Electronic Energy	-3426.74796412	Eh
One Electron Energy	-5816.10926702	Eh
Two Electron Energy	2389.36130290	Eh
Potential Energy	-3245.29295913	Eh
Kinetic Energy	1620.11338939	Eh
Virial Ratio	2.00312705
Dispersion correction	-0.018975231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.00708	18.73567	-0.27141
y	-1.64069	-0.57181	-2.21250
z	-16.54931	13.17790	-3.37141
μ [Debye]			10.27314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17956974	Eh
Final Single Point Energy	-1625.19854497
CPCM Dielectric	-0.04011174	Eh
Nuclear Repulsion	1801.56839438	Eh
Dispersion correction	-0.018975231	Eh

Report data

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