Phosphamidon_E_CONF106_gas

Title:	Phosphamidon_E_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381178
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_CONF106_gas
Cl	-2.676227	-2.190717	0.494256
P	1.740722	0.098482	0.698832
O	1.079360	-1.162276	-0.054715
O	-1.088968	-0.651458	-2.228591
O	3.238159	-0.447399	0.822816
O	1.783864	1.230912	-0.417244
O	1.092042	0.536632	1.939241
N	-1.932299	0.790601	-0.705390
C	-2.325107	1.717331	-1.756545
C	-2.229667	1.154713	0.670718
C	-1.388697	-0.385815	-1.081730
C	-1.184456	2.562563	-2.303037
C	-1.665069	2.506579	1.076677
C	-1.210572	-1.424728	-0.006670
C	-0.026795	-1.807831	0.457398
C	0.275378	-2.864267	1.455583
C	4.188145	0.326758	1.548420
C	2.199727	0.973537	-1.757074
H	-2.779747	1.151053	-2.570428
H	-3.107663	2.359344	-1.347594
H	-3.314354	1.143381	0.820786
H	-1.807933	0.402349	1.332754
H	-0.684712	3.126725	-1.517011
H	-0.446793	1.935285	-2.798565
H	-1.566060	3.272010	-3.038418
H	-0.583264	2.529000	0.965741
H	-2.095643	3.329706	0.505835
H	-1.893401	2.686699	2.126807
H	1.026571	-3.550204	1.062422
H	0.678538	-2.416016	2.366252
H	-0.608717	-3.435755	1.721670
H	4.385783	1.282411	1.058388
H	5.109733	-0.248956	1.576736
H	3.851970	0.515812	2.568263
H	3.181193	0.497039	-1.789936
H	2.260571	1.937973	-2.255224
H	1.475794	0.346485	-2.276881

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	1.727950
P2	O5	1.598648
P2	O3	1.610821
P2	O6	1.590561
P2	O7	1.466757
O3	C15	1.379340
O4	C11	1.214781
O5	C17	1.424182
O6	C18	1.426299
N8	C10	1.454193
N8	C11	1.349478
N8	C9	1.455353
C9	H20	1.091703
C9	C12	1.521235
C9	H19	1.090768
C10	C13	1.520235
C10	H22	1.087292
C10	H21	1.095077
C11	C14	1.505597
C12	H23	1.088972
C12	H25	1.090744
C12	H24	1.087737
C13	H26	1.087709
C13	H28	1.089657
C13	H27	1.090318
C14	C15	1.327951
C15	C16	1.484500
C16	H29	1.090585
C16	H30	1.092147
C16	H31	1.085829
C17	H33	1.087002
C17	H34	1.090337
C17	H32	1.092000
C18	H37	1.089712
C18	H36	1.087195
C18	H35	1.091515

Total SCF energy

	Value	Units
Total Energy	-1625.15475806	Eh
Nuclear Repulsion	1889.09205071	Eh
Electronic Energy	-3514.24680876	Eh
One Electron Energy	-5990.83004820	Eh
Two Electron Energy	2476.58323944	Eh
Potential Energy	-3245.31826296	Eh
Kinetic Energy	1620.16350490	Eh
Virial Ratio	2.00308071
Dispersion correction	-0.022106887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.41026	-4.46720	0.94307
y	19.78507	-19.12798	0.65709
z	-3.12624	3.44603	0.31979
μ [Debye]			3.03254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15475806	Eh
Final Single Point Energy	-1625.17686494
Nuclear Repulsion	1889.09205071	Eh
Dispersion correction	-0.022106887	Eh

Report data

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