Propetamphos_CONF134_gas

Title:	Propetamphos_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395064
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF134_gas
S	-2.445576	-1.037891	2.008105
P	-2.216977	-0.195787	0.303952
O	-0.706994	0.193867	-0.156565
O	3.812809	0.553151	0.071585
O	-2.646533	-1.035039	-1.002506
O	3.234211	-1.593153	-0.193939
N	-3.018888	1.235992	0.162285
C	5.210154	0.226186	0.061051
C	-2.919504	2.131796	-0.980553
C	0.427304	-0.569839	-0.144594
C	5.913891	1.349341	0.796710
C	5.708609	0.072168	-1.365391
C	-4.251733	2.798333	-1.274437
C	1.566524	0.127245	-0.035054
C	2.922437	-0.434742	-0.065747
C	0.263271	-2.039749	-0.294833
C	-3.937174	-1.631017	-1.029849
H	5.360503	-0.713410	0.598918
H	-2.603561	1.550781	-1.846696
H	-2.144707	2.886596	-0.816372
H	-3.270060	1.662296	1.041118
H	5.542782	1.452222	1.816326
H	5.781538	2.303847	0.285558
H	6.983127	1.143803	0.849433
H	6.778801	-0.137714	-1.363014
H	5.549208	0.988067	-1.936270
H	5.212876	-0.750498	-1.877942
H	-4.598093	3.392761	-0.427775
H	-4.163639	3.468068	-2.129671
H	-5.017272	2.056479	-1.498977
H	1.495831	1.201478	0.075469
H	-0.266990	-2.269747	-1.219629
H	-0.327112	-2.442116	0.530605
H	1.225936	-2.535799	-0.307334
H	-4.059731	-2.341260	-0.210814
H	-4.724137	-0.876851	-0.964111
H	-4.024364	-2.153718	-1.979202

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.914558
P2	N7	1.647156
P2	O3	1.626024
P2	O5	1.611116
O3	C10	1.367488
O4	C8	1.435127
O4	C15	1.336995
O5	C17	1.421862
O6	C15	1.206463
N7	C9	1.455480
N7	H21	1.008548
C8	C11	1.515888
C8	H18	1.093045
C8	C12	1.518853
C9	H20	1.094070
C9	H19	1.089772
C9	C13	1.518379
C10	C14	1.340055
C10	C16	1.486645
C11	H23	1.090814
C11	H24	1.090088
C11	H22	1.089919
C12	H25	1.090581
C12	H27	1.088687
C12	H26	1.090955
C13	H29	1.089831
C13	H30	1.089411
C13	H28	1.090938
C14	H31	1.082215
C14	C15	1.468084
C16	H32	1.090561
C16	H34	1.083026
C16	H33	1.091696
C17	H35	1.091001
C17	H36	1.091970
C17	H37	1.087239

Total SCF energy

	Value	Units
Total Energy	-1488.51305113	Eh
Nuclear Repulsion	1565.22361781	Eh
Electronic Energy	-3053.73666894	Eh
One Electron Energy	-5155.45857086	Eh
Two Electron Energy	2101.72190193	Eh
Potential Energy	-2972.30274322	Eh
Kinetic Energy	1483.78969209	Eh
Virial Ratio	2.00318331
Dispersion correction	-0.015866192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.67619	-10.45674	-0.78055
y	8.84181	-7.69236	1.14945
z	-10.51883	9.50390	-1.01493
μ [Debye]			4.37350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51305113	Eh
Final Single Point Energy	-1488.52891732
Nuclear Repulsion	1565.22361781	Eh
Dispersion correction	-0.015866192	Eh

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