Diazinon_CONF153_water

Title:	Diazinon_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385178
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_CONF153_water
S	-2.000414	-1.490201	-1.003517
P	-1.849773	-0.100254	0.304539
O	-0.444803	0.726761	0.296803
O	-2.874875	1.107575	0.221220
O	-1.915991	-0.502279	1.838562
N	1.661231	1.035428	-0.380438
N	3.330630	-0.616279	-0.204731
C	3.906586	1.545315	-1.132722
C	2.904662	0.597589	-0.535388
C	4.430586	1.013880	-2.464659
C	5.048873	1.813030	-0.155726
C	0.798851	0.197571	0.157700
C	2.455949	-1.453215	0.343601
C	1.135458	-1.077521	0.562726
C	2.918412	-2.818709	0.726604
C	-3.410119	1.607012	-1.024492
C	-2.823794	-1.510660	2.336840
C	-2.396755	2.394443	-1.815454
C	-4.262150	-1.055667	2.326279
H	3.384607	2.485754	-1.318888
H	5.101360	1.742091	-2.921849
H	3.620033	0.823114	-3.169522
H	4.988040	0.086661	-2.330611
H	5.624398	0.908424	0.041190
H	4.680735	2.194092	0.797708
H	5.730340	2.557532	-0.568853
H	0.439960	-1.761198	1.027652
H	2.349154	-3.579422	0.190843
H	3.974004	-2.955264	0.505502
H	2.759509	-2.993988	1.791300
H	-3.804776	0.771184	-1.604569
H	-4.246570	2.236351	-0.727887
H	-2.694216	-2.426158	1.756646
H	-2.483478	-1.705121	3.351519
H	-1.966638	3.203611	-1.225496
H	-1.589341	1.767387	-2.194464
H	-2.897719	2.838391	-2.675868
H	-4.867548	-1.808681	2.830760
H	-4.390116	-0.114029	2.859796
H	-4.657400	-0.943863	1.316530

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	1.914590
P2	O4	1.586388
P2	O3	1.630323
P2	O5	1.587210
O3	C12	1.358700
O4	C16	1.444895
O5	C17	1.445413
N6	C12	1.317306
N6	C9	1.327341
N7	C13	1.328983
N7	C9	1.328254
C8	C10	1.526779
C8	H20	1.091579
C8	C11	1.526765
C8	C9	1.502945
C10	H22	1.090972
C10	H21	1.090528
C10	H23	1.090165
C11	H26	1.090575
C11	H24	1.090100
C11	H25	1.090766
C12	C14	1.379569
C13	C15	1.491689
C13	C14	1.390273
C14	H27	1.080411
C15	H29	1.087110
C15	H30	1.090665
C15	H28	1.090770
C16	H32	1.087976
C16	C18	1.507506
C16	H31	1.091262
C17	C19	1.508641
C17	H34	1.087752
C17	H33	1.091582
C18	H35	1.089864
C18	H36	1.090305
C18	H37	1.090122
C19	H39	1.089815
C19	H38	1.089972
C19	H40	1.090099

Solvation input


CPCM Dielectric	-0.02443953Eh
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	-1544.88667450	Eh
Nuclear Repulsion	1860.81344218	Eh
Electronic Energy	-3405.70011668	Eh
One Electron Energy	-5819.51939528	Eh
Two Electron Energy	2413.81927860	Eh
Potential Energy	-3084.73832030	Eh
Kinetic Energy	1539.85164580	Eh
Virial Ratio	2.00326981
Dispersion correction	-0.018035154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.00364	-11.17895	-1.17532
y	3.60356	-4.14370	-0.54013
z	-2.11547	3.02656	0.91109
μ [Debye]			4.02151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8866745	Eh
Final Single Point Energy	-1544.90470966
CPCM Dielectric	-0.02443953	Eh
Nuclear Repulsion	1860.81344218	Eh
Dispersion correction	-0.018035154	Eh

Report data

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