Parathion_CONF97_gas

Title:	Parathion_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381695
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Parathion_CONF97_gas
S	-2.087746	0.612787	-1.772029
P	-1.951101	0.387131	0.125821
O	-0.628613	1.035692	0.824293
O	-3.068147	1.054308	1.029143
O	-1.914798	-1.098920	0.688604
O	4.936707	-1.727075	0.573684
O	4.994523	-0.631631	-1.264435
N	4.459121	-0.974365	-0.239273
C	0.615767	0.543439	0.545302
C	-3.781137	2.236689	0.634057
C	-2.009233	-2.265642	-0.144363
C	1.215736	-0.310897	1.460553
C	1.271239	0.911085	-0.622046
C	3.128757	-0.440030	0.037884
C	2.482749	-0.803716	1.209648
C	2.538014	0.417330	-0.876989
C	-5.145654	1.875775	0.099689
C	-0.651654	-2.708055	-0.636288
H	-3.853803	2.850661	1.531519
H	-3.213234	2.797817	-0.111425
H	-2.468323	-3.026705	0.485691
H	-2.679042	-2.070312	-0.983983
H	0.691016	-0.583736	2.365600
H	0.791493	1.577477	-1.324569
H	2.958306	-1.467815	1.916158
H	3.055203	0.695801	-1.783151
H	-5.718622	1.306406	0.830914
H	-5.702010	2.784370	-0.131526
H	-5.061792	1.290167	-0.814946
H	-0.758097	-3.627281	-1.213228
H	-0.201500	-1.958786	-1.287552
H	0.030488	-2.906776	0.189392

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	1.916097
P2	O3	1.630175
P2	O4	1.583953
P2	O5	1.589462
O3	C9	1.366979
O4	C10	1.436131
O5	C11	1.436660
O6	N8	1.206466
O7	N8	1.206267
N8	C14	1.460205
C9	C13	1.388347
C9	C12	1.388358
C10	C17	1.509210
C10	H19	1.089807
C10	H20	1.092301
C11	H21	1.089472
C11	H22	1.091677
C11	C18	1.510212
C12	H23	1.081149
C12	C15	1.382442
C13	C16	1.383296
C13	H24	1.080636
C14	C16	1.386014
C14	C15	1.386587
C15	H25	1.079971
C16	H26	1.079889
C17	H27	1.089570
C17	H29	1.089278
C17	H28	1.090201
C18	H30	1.090489
C18	H32	1.089291
C18	H31	1.090040

Total SCF energy

	Value	Units
Total Energy	-1560.03058280	Eh
Nuclear Repulsion	1691.88715616	Eh
Electronic Energy	-3251.91773895	Eh
One Electron Energy	-5505.78579571	Eh
Two Electron Energy	2253.86805676	Eh
Potential Energy	-3115.32336263	Eh
Kinetic Energy	1555.29277983	Eh
Virial Ratio	2.00304625
Dispersion correction	-0.015670444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.93556	16.06966	-1.86589
y	-2.04388	2.27142	0.22754
z	-0.07255	0.63471	0.56216
μ [Debye]			4.98695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.0305828	Eh
Final Single Point Energy	-1560.04625324
Nuclear Repulsion	1691.88715616	Eh
Dispersion correction	-0.015670444	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License