Parathion_CONF16_water

Title:	Parathion_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381629
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_CONF16_water
S	-1.693715	1.559852	-1.776240
P	-2.005729	0.206713	-0.460680
O	-0.800834	0.046598	0.637623
O	-3.230749	0.374036	0.530966
O	-2.213682	-1.238787	-1.071935
O	5.395562	-0.013280	0.861761
O	5.125015	-0.636985	-1.159646
N	4.691714	-0.294107	-0.082375
C	0.529910	-0.045725	0.390857
C	-3.697635	1.658177	1.005428
C	-2.800717	-2.374852	-0.385108
C	1.058940	-0.480501	-0.820426
C	1.367226	0.297347	1.448148
C	3.257186	-0.210893	0.084165
C	2.430039	-0.556101	-0.973950
C	2.735472	0.211123	1.300252
C	-2.756800	2.288362	2.001355
C	-2.032806	-2.824726	0.833618
H	-3.865511	2.313136	0.149015
H	-4.662010	1.443946	1.460965
H	-3.836205	-2.140020	-0.137827
H	-2.808148	-3.158368	-1.139745
H	0.429252	-0.773694	-1.648242
H	0.942850	0.630472	2.385647
H	2.832399	-0.893736	-1.917709
H	3.375511	0.477554	2.128534
H	-1.814815	2.592580	1.544824
H	-3.229622	3.184913	2.403262
H	-2.545304	1.619865	2.835529
H	-0.982269	-3.006607	0.606033
H	-2.100555	-2.120304	1.661478
H	-2.465717	-3.766333	1.173208

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	1.912861
P2	O4	1.584939
P2	O5	1.583145
P2	O3	1.638194
O3	C9	1.356575
O4	C10	1.446414
O5	C11	1.451546
O6	N8	1.210644
O7	N8	1.210714
N8	C14	1.446558
C9	C13	1.391640
C9	C12	1.391441
C10	H19	1.091145
C10	H20	1.087855
C10	C17	1.508037
C11	H21	1.090197
C11	H22	1.087855
C11	C18	1.509095
C12	C15	1.381737
C12	H23	1.080624
C13	C16	1.378914
C13	H24	1.081652
C14	C16	1.388939
C14	C15	1.386704
C15	H25	1.080080
C16	H26	1.080133
C17	H27	1.090094
C17	H29	1.089709
C17	H28	1.090364
C18	H31	1.089106
C18	H32	1.090576
C18	H30	1.090185

Solvation input


CPCM Dielectric	-0.02858115Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.03747600	Eh
Nuclear Repulsion	1684.05401636	Eh
Electronic Energy	-3244.09149236	Eh
One Electron Energy	-5490.13109105	Eh
Two Electron Energy	2246.03959870	Eh
Potential Energy	-3115.27152553	Eh
Kinetic Energy	1555.23404953	Eh
Virial Ratio	2.00308856
Dispersion correction	-0.015567707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.42913	14.21122	-3.21792
y	-3.65687	2.76701	-0.88986
z	11.47806	-9.52657	1.95149
μ [Debye]			9.82961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.037476	Eh
Final Single Point Energy	-1560.05304371
CPCM Dielectric	-0.02858115	Eh
Nuclear Repulsion	1684.05401636	Eh
Dispersion correction	-0.015567707	Eh

Report data

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