Diazinon_CONF142_water

Title:	Diazinon_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385185
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_CONF142_water
S	-3.277004	1.008837	-1.478330
P	-1.765399	0.170537	-0.651990
O	-0.398809	0.975463	-1.033792
O	-1.798550	0.064160	0.935272
O	-1.397297	-1.299471	-1.117968
N	1.058432	-0.297453	0.219873
N	3.352766	0.225730	0.260917
C	2.536575	-1.635243	1.589012
C	2.307969	-0.504218	0.624888
C	2.893726	-1.083613	2.968889
C	3.602965	-2.603914	1.088453
C	0.857930	0.717811	-0.589438
C	3.141220	1.250878	-0.564673
C	1.867920	1.551821	-1.027014
C	4.314759	2.066276	-0.993783
C	-2.410655	1.071163	1.768983
C	-2.399501	-2.304630	-1.387809
C	-1.637971	2.366787	1.779279
C	-3.055352	-2.828063	-0.134323
H	1.590635	-2.173968	1.672703
H	3.848596	-0.557027	2.951326
H	2.975413	-1.898077	3.689636
H	2.132846	-0.392812	3.335258
H	4.581386	-2.127526	1.027908
H	3.357118	-2.998422	0.101716
H	3.687033	-3.450284	1.771106
H	1.682004	2.382839	-1.692790
H	4.507832	1.920737	-2.058003
H	4.126065	3.129776	-0.847290
H	5.210398	1.788948	-0.443189
H	-3.440288	1.228213	1.443051
H	-2.434988	0.624827	2.761037
H	-3.138459	-1.896927	-2.080108
H	-1.857496	-3.095738	-1.901919
H	-2.086307	3.035029	2.514853
H	-0.596415	2.211741	2.060725
H	-1.670890	2.875057	0.815225
H	-3.688804	-3.674231	-0.401454
H	-2.318271	-3.178378	0.587836
H	-3.691048	-2.083213	0.344726

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	1.915864
P2	O5	1.585420
P2	O4	1.591168
P2	O3	1.631333
O3	C12	1.357655
O4	C16	1.443538
O5	C17	1.444843
N6	C9	1.329711
N6	C12	1.313753
N7	C9	1.325481
N7	C13	1.333146
C8	C9	1.503667
C8	H20	1.091802
C8	C11	1.525146
C8	C10	1.528369
C10	H22	1.090642
C10	H21	1.090586
C10	H23	1.091041
C11	H24	1.089917
C11	H25	1.090746
C11	H26	1.090608
C12	C14	1.380987
C13	C15	1.492047
C13	C14	1.387667
C14	H27	1.080932
C15	H29	1.089999
C15	H28	1.091340
C15	H30	1.087306
C16	H32	1.088108
C16	H31	1.091348
C16	C18	1.508572
C17	H34	1.088086
C17	H33	1.091585
C17	C19	1.508426
C18	H36	1.089995
C18	H35	1.090239
C18	H37	1.090331
C19	H38	1.090239
C19	H39	1.089735
C19	H40	1.090137

Solvation input


CPCM Dielectric	-0.02537379Eh
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	-1544.88506982	Eh
Nuclear Repulsion	1890.92945685	Eh
Electronic Energy	-3435.81452667	Eh
One Electron Energy	-5880.08008402	Eh
Two Electron Energy	2444.26555735	Eh
Potential Energy	-3084.72794258	Eh
Kinetic Energy	1539.84287275	Eh
Virial Ratio	2.00327449
Dispersion correction	-0.018601060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.51967	-13.00289	0.51679
y	-8.05147	7.93228	-0.11919
z	15.48124	-14.64367	0.83756
μ [Debye]			2.51983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88506982	Eh
Final Single Point Energy	-1544.90367088
CPCM Dielectric	-0.02537379	Eh
Nuclear Repulsion	1890.92945685	Eh
Dispersion correction	-0.018601060	Eh

Report data

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