Diazinon_CONF151_water

Title:	Diazinon_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385180
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H21N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Diazinon_CONF151_water
S	-1.711476	-1.079378	1.838522
P	-1.732509	0.254291	0.465436
O	-0.468770	0.252903	-0.562001
O	-2.915063	0.199801	-0.590637
O	-1.718636	1.777740	0.907964
N	1.583592	-0.285911	-1.245185
N	3.492246	-0.153564	0.127139
C	3.737892	-0.866576	-2.177755
C	2.887605	-0.409818	-1.026071
C	3.725322	0.173885	-3.295579
C	3.290678	-2.232266	-2.691046
C	0.846870	0.141461	-0.244732
C	2.739688	0.282257	1.136930
C	1.370790	0.463910	0.993621
C	3.408226	0.574552	2.438385
C	-3.539228	-1.039192	-0.993610
C	-2.409033	2.247681	2.086842
C	-2.652040	-1.867541	-1.888799
C	-3.908793	2.226533	1.927373
H	4.758280	-0.954368	-1.800312
H	4.401953	-0.125985	-4.096523
H	4.047266	1.152919	-2.938066
H	2.728876	0.282408	-3.725328
H	3.293849	-2.981476	-1.898109
H	3.965965	-2.577951	-3.474458
H	2.285942	-2.191104	-3.112323
H	0.776841	0.837656	1.815247
H	4.478108	0.389321	2.380623
H	3.250519	1.613825	2.729132
H	2.991483	-0.045081	3.233365
H	-3.834548	-1.598226	-0.103861
H	-4.444228	-0.733175	-1.513809
H	-2.094213	1.653061	2.946227
H	-2.045320	3.262896	2.229248
H	-3.220066	-2.727810	-2.243303
H	-2.319703	-1.303243	-2.759896
H	-1.776339	-2.248938	-1.362763
H	-4.358878	2.702891	2.798377
H	-4.227104	2.777984	1.043076
H	-4.303414	1.211650	1.870097

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	1.914283
P2	O5	1.586480
P2	O4	1.586409
P2	O3	1.628700
O3	C12	1.357935
O4	C16	1.444670
O5	C17	1.444730
N6	C12	1.313892
N6	C9	1.328087
N7	C9	1.327083
N7	C13	1.332652
C8	C11	1.525968
C8	H20	1.091495
C8	C9	1.502662
C8	C10	1.527170
C10	H21	1.090533
C10	H22	1.090858
C10	H23	1.090581
C11	H24	1.090905
C11	H26	1.090258
C11	H25	1.090525
C12	C14	1.382745
C13	C15	1.492034
C13	C14	1.388314
C14	H27	1.080523
C15	H28	1.087334
C15	H29	1.090639
C15	H30	1.090694
C16	H31	1.091506
C16	C18	1.508187
C16	H32	1.087786
C17	C19	1.508363
C17	H33	1.091434
C17	H34	1.087763
C18	H36	1.089812
C18	H37	1.090426
C18	H35	1.090133
C19	H38	1.090019
C19	H39	1.089679
C19	H40	1.090410

Solvation input


CPCM Dielectric	-0.02433839Eh
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	-1544.88658943	Eh
Nuclear Repulsion	1868.11206865	Eh
Electronic Energy	-3412.99865808	Eh
One Electron Energy	-5834.05991597	Eh
Two Electron Energy	2421.06125789	Eh
Potential Energy	-3084.74476650	Eh
Kinetic Energy	1539.85817707	Eh
Virial Ratio	2.00326550
Dispersion correction	-0.018054420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67314	-6.74055	-1.06741
y	-1.51560	2.35061	0.83501
z	-8.02330	8.80488	0.78158
μ [Debye]			3.97650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88658943	Eh
Final Single Point Energy	-1544.90464385
CPCM Dielectric	-0.02433839	Eh
Nuclear Repulsion	1868.11206865	Eh
Dispersion correction	-0.018054420	Eh

Report data

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