Diazinon_CONF3_water

Title:	Diazinon_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385172
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_CONF3_water
S	-1.781696	-0.636965	-1.653432
P	-1.625735	0.141651	0.089966
O	-0.425247	1.228536	0.330283
O	-2.845447	1.044990	0.569414
O	-1.401866	-0.809824	1.341869
N	1.246085	-0.292361	-0.048951
N	3.504218	0.358607	0.049473
C	2.957808	-1.929432	-0.542688
C	2.548357	-0.540266	-0.141604
C	2.864824	-2.056951	-2.065387
C	2.130802	-3.009487	0.143553
C	0.892967	0.938190	0.235396
C	3.135347	1.606527	0.349379
C	1.798469	1.959598	0.450498
C	4.205448	2.622876	0.568273
C	-3.721481	1.738286	-0.343571
C	-1.867919	-2.176675	1.360451
C	-3.059513	2.930657	-0.986886
C	-3.369198	-2.271524	1.468745
H	4.004028	-2.049481	-0.254218
H	3.214577	-3.039602	-2.384156
H	3.473425	-1.307526	-2.572653
H	1.834142	-1.942419	-2.405573
H	2.148800	-2.906794	1.229297
H	2.531256	-3.993867	-0.101447
H	1.089599	-2.987217	-0.179434
H	1.486502	2.966492	0.690052
H	4.076459	3.120707	1.529589
H	5.192621	2.168441	0.539208
H	4.159431	3.396514	-0.199630
H	-4.086555	1.036154	-1.094925
H	-4.567524	2.044472	0.268539
H	-1.501925	-2.693376	0.471429
H	-1.384250	-2.619305	2.228750
H	-3.800486	3.464484	-1.582424
H	-2.667220	3.622907	-0.242237
H	-2.249964	2.638577	-1.656412
H	-3.743370	-1.732264	2.338418
H	-3.869509	-1.891898	0.577468
H	-3.648499	-3.319507	1.579273

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	1.915725
P2	O5	1.588296
P2	O3	1.637145
P2	O4	1.591725
O3	C12	1.353142
O4	C16	1.442788
O5	C17	1.444241
N6	C9	1.328892
N6	C12	1.311412
N7	C9	1.325954
N7	C13	1.335408
C8	C9	1.502764
C8	H20	1.091880
C8	C11	1.523609
C8	C10	1.530856
C10	H21	1.090662
C10	H23	1.091398
C10	H22	1.090574
C11	H26	1.090376
C11	H25	1.090593
C11	H24	1.090738
C12	C14	1.381838
C13	C14	1.386408
C13	C15	1.491977
C14	H27	1.080993
C15	H29	1.087137
C15	H28	1.090230
C15	H30	1.091013
C16	H32	1.088217
C16	C18	1.507914
C16	H31	1.091238
C17	C19	1.508165
C17	H34	1.088026
C17	H33	1.091463
C18	H37	1.090388
C18	H35	1.090265
C18	H36	1.089773
C19	H38	1.089558
C19	H40	1.090181
C19	H39	1.090322

Solvation input


CPCM Dielectric	-0.02310933Eh
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	-1544.88543738	Eh
Nuclear Repulsion	1901.34797240	Eh
Electronic Energy	-3446.23340978	Eh
One Electron Energy	-5901.22742022	Eh
Two Electron Energy	2454.99401044	Eh
Potential Energy	-3084.74468300	Eh
Kinetic Energy	1539.85924562	Eh
Virial Ratio	2.00326406
Dispersion correction	-0.019157901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.77260	-4.28691	-0.51431
y	-5.73686	6.53123	0.79437
z	-0.54938	1.35773	0.80835
μ [Debye]			3.16346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88543738	Eh
Final Single Point Energy	-1544.90459528
CPCM Dielectric	-0.02310933	Eh
Nuclear Repulsion	1901.3479724	Eh
Dispersion correction	-0.019157901	Eh

Report data

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