Parathion_CONF61_gas

Title:	Parathion_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381698
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_CONF61_gas
S	-1.696984	-0.569265	-1.716337
P	-1.737707	-0.317775	0.180396
O	-0.446198	-0.864450	1.001766
O	-1.804097	1.177450	0.718712
O	-2.898723	-1.035565	0.992324
O	5.230619	1.586980	0.338855
O	5.313928	0.060162	-1.158108
N	4.752331	0.669481	-0.281608
C	0.821000	-0.475254	0.665939
C	-2.415442	2.236334	-0.031744
C	-3.471965	-2.284069	0.575566
C	1.411920	0.574370	1.354589
C	1.508352	-1.152657	-0.330821
C	3.388359	0.269844	0.049987
C	2.707534	0.947878	1.049009
C	2.802586	-0.779201	-0.640852
C	-3.923736	2.143112	-0.038585
C	-4.790220	-2.055334	-0.124091
H	-2.082621	3.150557	0.457757
H	-2.020981	2.233195	-1.050162
H	-2.783131	-2.827191	-0.075259
H	-3.601625	-2.867688	1.486568
H	0.860956	1.088526	2.129718
H	1.030398	-1.963932	-0.861048
H	3.178639	1.761168	1.580728
H	3.346045	-1.299021	-1.415702
H	-4.325320	2.095890	0.973031
H	-4.338083	3.025668	-0.526544
H	-4.269281	1.270056	-0.592298
H	-4.646626	-1.512200	-1.057274
H	-5.251085	-3.014510	-0.361296
H	-5.481452	-1.496993	0.506682

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	1.913766
P2	O3	1.625269
P2	O4	1.590563
P2	O5	1.588209
O3	C9	1.367496
O4	C10	1.434630
O5	C11	1.435638
O6	N8	1.206457
O7	N8	1.206198
N8	C14	1.459481
C9	C13	1.387393
C9	C12	1.387493
C10	C17	1.511188
C10	H19	1.089121
C10	H20	1.092147
C11	H22	1.089655
C11	H21	1.092267
C11	C18	1.509846
C12	C15	1.382571
C12	H23	1.081084
C13	C16	1.382255
C13	H24	1.080624
C14	C15	1.386109
C14	C16	1.385960
C15	H25	1.079864
C16	H26	1.079793
C17	H27	1.089434
C17	H29	1.090058
C17	H28	1.090272
C18	H32	1.089688
C18	H30	1.089240
C18	H31	1.090267

Total SCF energy

	Value	Units
Total Energy	-1560.03192780	Eh
Nuclear Repulsion	1672.61324819	Eh
Electronic Energy	-3232.64517599	Eh
One Electron Energy	-5467.33399236	Eh
Two Electron Energy	2234.68881636	Eh
Potential Energy	-3115.33165155	Eh
Kinetic Energy	1555.29972375	Eh
Virial Ratio	2.00304263
Dispersion correction	-0.014707099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.39588	24.07508	-2.32080
y	0.45553	-0.66797	-0.21244
z	0.67759	-0.03582	0.64177
μ [Debye]			6.14418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.0319278	Eh
Final Single Point Energy	-1560.0466349
Nuclear Repulsion	1672.61324819	Eh
Dispersion correction	-0.014707099	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License