Propetamphos_CONF61_gas

Title:	Propetamphos_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394942
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_CONF61_gas
S	-1.648244	-0.417862	2.440561
P	-2.083796	-0.317062	0.581046
O	-1.270160	-1.281901	-0.455879
O	2.941723	0.488074	0.387525
O	-3.507812	-0.892378	0.114747
O	2.993044	-1.061267	-1.226068
N	-1.984003	1.213176	-0.019464
C	4.354346	0.716634	0.279315
C	-2.230809	1.616475	-1.393714
C	0.054600	-1.267691	-0.759290
C	4.789840	1.303644	1.607575
C	4.656770	1.641622	-0.886617
C	-0.991105	2.165582	-2.079100
C	0.939883	-0.500131	-0.106142
C	2.376453	-0.426383	-0.406389
C	0.311649	-2.204184	-1.888177
C	-4.661179	-0.532802	0.861108
H	4.858755	-0.240043	0.119615
H	-3.030425	2.362059	-1.411280
H	-2.612123	0.754844	-1.942138
H	-1.604357	1.906526	0.604527
H	4.567455	0.628378	2.433301
H	4.296115	2.256501	1.802891
H	5.865410	1.480192	1.599887
H	5.727881	1.841911	-0.931442
H	4.143561	2.597537	-0.770713
H	4.364475	1.199733	-1.837531
H	-0.604623	3.041438	-1.555766
H	-0.196477	1.421640	-2.114612
H	-1.222823	2.470303	-3.099859
H	0.616326	0.108650	0.727075
H	1.358533	-2.234107	-2.161925
H	-0.279552	-1.910171	-2.757481
H	-0.011451	-3.208521	-1.608564
H	-4.575453	-0.854727	1.899877
H	-4.835220	0.545438	0.838748
H	-5.505025	-1.036073	0.395540

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	1.912502
P2	O3	1.633442
P2	O5	1.605068
P2	N7	1.646876
O3	C10	1.359135
O4	C15	1.336436
O4	C8	1.435079
O5	C17	1.420072
O6	C15	1.206290
N7	H21	1.007090
N7	C9	1.453316
C8	C11	1.516084
C8	C12	1.518704
C8	H18	1.093235
C9	H20	1.090219
C9	H19	1.093430
C9	C13	1.519256
C10	C16	1.489120
C10	C14	1.341446
C11	H22	1.089616
C11	H24	1.089990
C11	H23	1.090802
C12	H25	1.090598
C12	H26	1.091142
C12	H27	1.088549
C13	H28	1.091041
C13	H30	1.090182
C13	H29	1.089103
C14	C15	1.469463
C14	H31	1.081459
C16	H34	1.091453
C16	H32	1.082497
C16	H33	1.091628
C17	H35	1.090883
C17	H36	1.092425
C17	H37	1.087249

Total SCF energy

	Value	Units
Total Energy	-1488.51239862	Eh
Nuclear Repulsion	1618.67668378	Eh
Electronic Energy	-3107.18908241	Eh
One Electron Energy	-5262.26614711	Eh
Two Electron Energy	2155.07706470	Eh
Potential Energy	-2972.31123610	Eh
Kinetic Energy	1483.79883748	Eh
Virial Ratio	2.00317668
Dispersion correction	-0.017231760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53340	-13.24512	-0.71172
y	13.01164	-11.73577	1.27587
z	-10.40577	9.63591	-0.76987
μ [Debye]			4.19749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51239862	Eh
Final Single Point Energy	-1488.52963038
Nuclear Repulsion	1618.67668378	Eh
Dispersion correction	-0.017231760	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License