Parathion_CONF26_gas

Title:	Parathion_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381710
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_CONF26_gas
S	-2.075482	0.338621	-1.934933
P	-1.802061	0.725313	-0.079345
O	-0.430929	1.489654	0.332078
O	-2.783196	1.768899	0.603823
O	-1.786071	-0.534735	0.902270
O	4.931373	-1.572294	1.050981
O	4.996962	-1.212454	-1.057837
N	4.474444	-1.129520	0.025959
C	0.767272	0.839336	0.243569
C	-4.154601	1.883659	0.205560
C	-1.905939	-1.896612	0.465537
C	1.340087	0.330351	1.400526
C	1.401778	0.712234	-0.983942
C	3.188622	-0.442649	0.102752
C	2.562560	-0.311050	1.332742
C	2.622828	0.066597	-1.055090
C	-4.981884	0.676036	0.588523
C	-0.573803	-2.486963	0.067924
H	-4.514165	2.776775	0.714243
H	-4.205627	2.061302	-0.871081
H	-2.332117	-2.428453	1.315752
H	-2.613953	-1.959116	-0.363565
H	0.829378	0.441074	2.346961
H	0.941031	1.116965	-1.874115
H	3.018457	-0.709469	2.227038
H	3.125307	-0.038668	-2.005034
H	-4.881826	0.441885	1.647580
H	-6.033505	0.879538	0.386257
H	-4.705147	-0.203372	0.006863
H	-0.165635	-1.991191	-0.812354
H	0.154233	-2.419813	0.875312
H	-0.705492	-3.541246	-0.177424

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	1.915071
P2	O3	1.622803
P2	O4	1.586952
P2	O5	1.597356
O3	C9	1.366175
O4	C10	1.432667
O5	C11	1.435205
O6	N8	1.206442
O7	N8	1.206034
N8	C14	1.459804
C9	C13	1.387637
C9	C12	1.387708
C10	H20	1.092390
C10	H19	1.088899
C10	C17	1.513080
C11	C18	1.510363
C11	H21	1.089655
C11	H22	1.092063
C12	C15	1.382183
C12	H23	1.081121
C13	C16	1.383066
C13	H24	1.080973
C14	C15	1.386415
C14	C16	1.385660
C15	H25	1.079975
C16	H26	1.079796
C17	H27	1.089238
C17	H28	1.090060
C17	H29	1.090078
C18	H32	1.090436
C18	H30	1.089624
C18	H31	1.089230

Total SCF energy

	Value	Units
Total Energy	-1560.03026490	Eh
Nuclear Repulsion	1702.91078108	Eh
Electronic Energy	-3262.94104598	Eh
One Electron Energy	-5527.72659065	Eh
Two Electron Energy	2264.78554467	Eh
Potential Energy	-3115.33217226	Eh
Kinetic Energy	1555.30190736	Eh
Virial Ratio	2.00304015
Dispersion correction	-0.016456299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.96001	16.92474	-2.03526
y	-6.03564	6.10944	0.07380
z	3.48350	-2.82185	0.66165
μ [Debye]			5.44296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.0302649	Eh
Final Single Point Energy	-1560.0467212
Nuclear Repulsion	1702.91078108	Eh
Dispersion correction	-0.016456299	Eh

Report data

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