Propetamphos_CONF319_gas

Title:	Propetamphos_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394990
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_CONF319_gas
S	-1.344466	1.329672	1.363897
P	-1.980450	0.153882	-0.005793
O	-0.911448	-0.340032	-1.127816
O	3.460447	0.300576	0.148999
O	-2.502751	-1.293163	0.470838
O	3.056308	-1.861836	-0.263608
N	-3.228315	0.742687	-0.911353
C	4.847151	0.043022	0.417389
C	-3.437333	2.150910	-1.212651
C	0.286526	-0.968003	-0.870881
C	5.028202	-0.471007	1.834711
C	5.573541	1.353087	0.183945
C	-4.912180	2.508599	-1.190382
C	1.309772	-0.223830	-0.441854
C	2.670930	-0.722175	-0.184201
C	0.243472	-2.417582	-1.197559
C	-3.380859	-1.378190	1.585515
H	5.211685	-0.708324	-0.288251
H	-2.999166	2.408057	-2.181722
H	-2.902750	2.730752	-0.461141
H	-3.618567	0.102710	-1.589853
H	6.088315	-0.626122	2.038299
H	4.520117	-1.421595	1.986223
H	4.649382	0.248223	2.562192
H	5.225004	2.127920	0.867892
H	5.434713	1.710223	-0.836268
H	6.642544	1.217971	0.348248
H	-5.048952	3.566394	-1.415001
H	-5.478333	1.942204	-1.931908
H	-5.343728	2.309848	-0.210164
H	1.144650	0.831942	-0.274106
H	1.213413	-2.887939	-1.092625
H	-0.111653	-2.552932	-2.220966
H	-0.469403	-2.922929	-0.543412
H	-3.588322	-2.433720	1.744463
H	-2.921175	-0.958746	2.481132
H	-4.319496	-0.855049	1.391775

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	1.913899
P2	N7	1.650423
P2	O5	1.610563
P2	O3	1.626546
O3	C10	1.376773
O4	C8	1.435728
O4	C15	1.334308
O5	C17	1.421551
O6	C15	1.205674
N7	C9	1.455184
N7	H21	1.011054
C8	C12	1.516050
C8	C11	1.518488
C8	H18	1.093313
C9	C13	1.517765
C9	H19	1.094173
C9	H20	1.089387
C10	C14	1.335998
C10	C16	1.486557
C11	H22	1.090572
C11	H23	1.088450
C11	H24	1.090883
C12	H27	1.089963
C12	H26	1.089795
C12	H25	1.090701
C13	H30	1.089295
C13	H28	1.089996
C13	H29	1.091418
C14	H31	1.081693
C14	C15	1.472238
C16	H33	1.091694
C16	H32	1.083066
C16	H34	1.091547
C17	H36	1.090584
C17	H37	1.091903
C17	H35	1.087405

Total SCF energy

	Value	Units
Total Energy	-1488.51131936	Eh
Nuclear Repulsion	1581.38534851	Eh
Electronic Energy	-3069.89666788	Eh
One Electron Energy	-5188.12797861	Eh
Two Electron Energy	2118.23131073	Eh
Potential Energy	-2972.30398861	Eh
Kinetic Energy	1483.79266924	Eh
Virial Ratio	2.00318013
Dispersion correction	-0.015491523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82101	-5.92161	-1.10060
y	2.79721	-2.77428	0.02293
z	-0.07411	-0.49792	-0.57203
μ [Debye]			3.15333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51131936	Eh
Final Single Point Energy	-1488.52681089
Nuclear Repulsion	1581.38534851	Eh
Dispersion correction	-0.015491523	Eh

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