Phosphamidon_E_CONF78_gas

Title:	Phosphamidon_E_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381161
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_CONF78_gas
Cl	-2.509897	-1.783499	1.284724
P	2.333734	-0.453487	-0.175843
O	0.740924	-0.470494	-0.459620
O	-0.921903	1.232815	1.721747
O	2.841290	-0.619328	-1.674492
O	2.645586	1.079119	0.102125
O	2.819887	-1.412638	0.824715
N	-2.182325	1.279834	-0.152914
C	-2.417611	2.708376	-0.018271
C	-2.787112	0.613586	-1.291306
C	-1.425482	0.660346	0.775393
C	-3.617059	3.025163	0.861805
C	-1.975451	0.756555	-2.569345
C	-1.240003	-0.823754	0.611867
C	-0.148110	-1.367871	0.083165
C	0.162245	-2.816904	-0.051481
C	4.240134	-0.660854	-1.933729
C	2.533677	1.603855	1.429610
H	-1.522059	3.180527	0.382812
H	-2.566615	3.116150	-1.019947
H	-2.941917	-0.439502	-1.065228
H	-3.786209	1.034723	-1.430855
H	-3.779279	4.102449	0.908264
H	-4.529781	2.569309	0.476040
H	-3.457353	2.665169	1.876824
H	-0.990777	0.304507	-2.461519
H	-2.486616	0.266510	-3.398333
H	-1.834609	1.802950	-2.842495
H	0.546003	-3.028361	-1.050335
H	0.923961	-3.119312	0.666586
H	-0.723364	-3.424575	0.111435
H	4.748747	-1.373116	-1.282376
H	4.691655	0.324500	-1.810573
H	4.361946	-0.977903	-2.966431
H	3.133554	1.026104	2.132469
H	1.495946	1.614488	1.759495
H	2.908706	2.623410	1.390812

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	1.728143
P2	O5	1.590932
P2	O6	1.588521
P2	O3	1.617981
P2	O7	1.468820
O3	C15	1.374875
O4	C11	1.215277
O5	C17	1.423268
O6	C18	1.431813
N8	C9	1.454036
N8	C10	1.451065
N8	C11	1.348455
C9	H20	1.091713
C9	H19	1.088948
C9	C12	1.521040
C10	H21	1.088150
C10	C13	1.520729
C10	H22	1.093172
C11	C14	1.504558
C12	H24	1.090724
C12	H25	1.088745
C12	H23	1.090421
C13	H26	1.088833
C13	H27	1.090254
C13	H28	1.090592
C14	C15	1.329594
C15	C16	1.488001
C16	H30	1.089625
C16	H31	1.086328
C16	H29	1.090731
C17	H34	1.087121
C17	H32	1.090993
C17	H33	1.090853
C18	H37	1.087035
C18	H35	1.089798
C18	H36	1.088955

Total SCF energy

	Value	Units
Total Energy	-1625.15753529	Eh
Nuclear Repulsion	1832.23388768	Eh
Electronic Energy	-3457.39142297	Eh
One Electron Energy	-5877.19986875	Eh
Two Electron Energy	2419.80844577	Eh
Potential Energy	-3245.31819675	Eh
Kinetic Energy	1620.16066146	Eh
Virial Ratio	2.00308418
Dispersion correction	-0.019048917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88535	3.74063	-0.14472
y	14.60610	-14.09939	0.50672
z	-11.17651	9.62402	-1.55249
μ [Debye]			4.16726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15753529	Eh
Final Single Point Energy	-1625.17658421
Nuclear Repulsion	1832.23388768	Eh
Dispersion correction	-0.019048917	Eh

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