Parathion_CONF5_gas

Title:	Parathion_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381702
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_CONF5_gas
S	-3.480657	0.362029	-1.384540
P	-1.961364	-0.200642	-0.381756
O	-0.570217	0.170511	-1.129543
O	-1.796519	0.394701	1.092569
O	-1.759259	-1.758844	-0.123441
O	5.048122	-0.439562	1.507292
O	5.495889	0.912346	-0.091341
N	4.738150	0.225593	0.549092
C	0.700796	0.143290	-0.649365
C	-2.249565	1.713441	1.431222
C	-2.862344	-2.672890	-0.040211
C	1.616871	0.927784	-1.343331
C	1.111650	-0.615703	0.441279
C	3.342641	0.198900	0.133447
C	2.940873	0.955835	-0.956732
C	2.438134	-0.583444	0.830971
C	-1.420092	2.803297	0.790103
C	-3.651502	-2.517845	1.239231
H	-3.301194	1.813655	1.152939
H	-2.179241	1.758544	2.517035
H	-3.505602	-2.538966	-0.912523
H	-2.407810	-3.660553	-0.103043
H	1.281716	1.509147	-2.191328
H	0.423872	-1.245040	0.984947
H	3.651103	1.562261	-1.498844
H	2.761571	-1.173796	1.675471
H	-1.548475	2.824560	-0.292137
H	-1.740954	3.771536	1.174858
H	-0.360533	2.687027	1.017070
H	-4.405348	-3.303579	1.294341
H	-3.012639	-2.601993	2.117468
H	-4.172049	-1.561121	1.275592

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	1.905368
P2	O4	1.598512
P2	O5	1.592346
P2	O3	1.622415
O3	C9	1.358965
O4	C10	1.434926
O5	C11	1.434993
O6	N8	1.206922
O7	N8	1.206629
N8	C14	1.456337
C9	C13	1.390818
C9	C12	1.391479
C10	C17	1.512232
C10	H19	1.092432
C10	H20	1.089022
C11	C18	1.511218
C11	H22	1.089049
C11	H21	1.092083
C12	C15	1.379575
C12	H23	1.081393
C13	C16	1.382917
C13	H24	1.079203
C14	C15	1.386672
C14	C16	1.384462
C15	H25	1.079845
C16	H26	1.079957
C17	H29	1.089816
C17	H27	1.090036
C17	H28	1.090172
C18	H32	1.089776
C18	H31	1.089278
C18	H30	1.090275

Total SCF energy

	Value	Units
Total Energy	-1560.03035403	Eh
Nuclear Repulsion	1682.23439734	Eh
Electronic Energy	-3242.26475137	Eh
One Electron Energy	-5486.27030275	Eh
Two Electron Energy	2244.00555138	Eh
Potential Energy	-3115.31866676	Eh
Kinetic Energy	1555.28831273	Eh
Virial Ratio	2.00304898
Dispersion correction	-0.015337672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.46735	13.81869	-1.64866
y	-0.03538	-0.16373	-0.19911
z	8.00636	-7.44199	0.56437
μ [Debye]			4.45811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.03035403	Eh
Final Single Point Energy	-1560.0456917
Nuclear Repulsion	1682.23439734	Eh
Dispersion correction	-0.015337672	Eh

Report data

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