Diazinon_CONF1_water

Title:	Diazinon_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385195
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_CONF1_water
S	-1.719910	-0.519110	-1.731279
P	-1.627734	0.143096	0.063718
O	-0.436604	1.218293	0.393758
O	-2.866490	1.005420	0.563558
O	-1.445951	-0.878255	1.264381
N	1.233727	-0.299268	0.003583
N	3.489551	0.366606	0.009565
C	2.926485	-1.951831	-0.467648
C	2.534868	-0.541518	-0.126723
C	2.358650	-2.345720	-1.830090
C	2.474158	-2.924199	0.619003
C	0.880636	0.934783	0.268927
C	3.121393	1.619404	0.296889
C	1.787056	1.965878	0.434588
C	4.191556	2.646493	0.454693
C	-3.684135	1.803601	-0.315668
C	-1.804388	-2.271743	1.160421
C	-2.984752	3.056543	-0.778496
C	-3.296619	-2.479887	1.217536
H	4.016207	-1.975667	-0.524581
H	1.267890	-2.343163	-1.819693
H	2.689125	-3.349057	-2.100638
H	2.689304	-1.664468	-2.615453
H	2.875534	-2.652162	1.595895
H	2.820632	-3.932038	0.388186
H	1.386630	-2.956787	0.697470
H	1.475709	2.976306	0.659586
H	4.079886	3.181942	1.397638
H	5.179667	2.194187	0.423316
H	4.128213	3.388745	-0.342533
H	-4.002214	1.193488	-1.162580
H	-4.565650	2.044834	0.274928
H	-1.381262	-2.685911	0.243804
H	-1.309542	-2.748350	2.004127
H	-2.636783	3.656913	0.061484
H	-2.137939	2.837129	-1.429124
H	-3.690130	3.659245	-1.350687
H	-3.801604	-2.052172	0.351176
H	-3.503946	-3.550126	1.224274
H	-3.726624	-2.050225	2.121715

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	1.915471
P2	O5	1.586756
P2	O3	1.638220
P2	O4	1.589956
O3	C12	1.353175
O4	C16	1.441761
O5	C17	1.442600
N6	C9	1.329899
N6	C12	1.310711
N7	C13	1.337011
N7	C9	1.324645
C8	C11	1.526732
C8	H20	1.091469
C8	C10	1.527689
C8	C9	1.502856
C10	H23	1.090977
C10	H22	1.090456
C10	H21	1.090813
C11	H25	1.090440
C11	H26	1.090842
C11	H24	1.090608
C12	C14	1.382822
C13	C14	1.385446
C13	C15	1.491664
C14	H27	1.080984
C15	H29	1.087165
C15	H28	1.090101
C15	H30	1.091109
C16	H32	1.088148
C16	C18	1.507717
C16	H31	1.091179
C17	C19	1.507760
C17	H33	1.091218
C17	H34	1.088056
C18	H36	1.090207
C18	H37	1.090051
C18	H35	1.089538
C19	H40	1.089520
C19	H39	1.090157
C19	H38	1.090197

Solvation input


CPCM Dielectric	-0.02277117Eh
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	-1544.88588232	Eh
Nuclear Repulsion	1904.94966649	Eh
Electronic Energy	-3449.83554881	Eh
One Electron Energy	-5908.35126080	Eh
Two Electron Energy	2458.51571199	Eh
Potential Energy	-3084.75892963	Eh
Kinetic Energy	1539.87304731	Eh
Virial Ratio	2.00325536
Dispersion correction	-0.019291677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.90140	-4.36979	-0.46839
y	-6.34390	7.10537	0.76147
z	0.52008	0.24968	0.76977
μ [Debye]			2.99863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88588232	Eh
Final Single Point Energy	-1544.905174
CPCM Dielectric	-0.02277117	Eh
Nuclear Repulsion	1904.94966649	Eh
Dispersion correction	-0.019291677	Eh

Report data

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