oxadiazon_CONF7_water

Title:	oxadiazon_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362975
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
oxadiazon_CONF7_water
Cl	-0.513686	-3.231433	0.230780
Cl	4.520887	-1.395272	0.362192
O	-3.212840	-0.119736	-1.060334
O	3.327407	1.180578	0.002649
O	-1.857541	-1.582141	-2.146103
N	-1.230725	-0.342078	-0.276440
N	-1.836775	0.637056	0.467666
C	-4.127333	1.617660	0.415133
C	-3.011486	0.731440	-0.021567
C	-3.605611	2.616412	1.444621
C	-5.225603	0.748320	1.040801
C	-4.679749	2.365840	-0.803031
C	0.136738	-0.621487	-0.126505
C	-2.047118	-0.793186	-1.259961
C	1.034003	0.436419	-0.163681
C	2.395015	0.225605	0.010718
C	2.947379	2.569984	0.018378
C	0.588309	-1.916729	0.079671
C	2.834738	-1.093789	0.179871
C	1.948573	-2.150857	0.212336
C	2.387680	2.961110	1.373205
C	4.200228	3.346581	-0.323602
H	-2.822646	3.252407	1.030648
H	-4.425415	3.261374	1.761173
H	-3.211460	2.121768	2.332202
H	-5.629616	0.024885	0.331971
H	-6.047518	1.385381	1.369656
H	-4.852592	0.205369	1.910169
H	-5.120221	1.690609	-1.536884
H	-3.904838	2.952308	-1.298598
H	-5.461721	3.052276	-0.477411
H	0.640634	1.428812	-0.333073
H	2.203197	2.746379	-0.764711
H	2.314703	-3.156718	0.364371
H	3.135270	2.822257	2.155588
H	2.107426	4.014351	1.358359
H	1.497318	2.394588	1.647110
H	3.966831	4.409963	-0.363906
H	4.598532	3.057098	-1.296117
H	4.976194	3.202200	0.429647

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.722113
Cl2	C19	1.722565
O3	C14	1.360990
O3	C9	1.357969
O4	C16	1.334688
O4	C17	1.440527
O5	C14	1.201514
N6	C13	1.403747
N6	C14	1.355474
N6	N7	1.371019
N7	C9	1.276011
C8	C10	1.526285
C8	C12	1.532599
C8	C11	1.534083
C8	C9	1.490372
C10	H25	1.089875
C10	H24	1.090073
C10	H23	1.090366
C11	H27	1.090659
C11	H28	1.090749
C11	H26	1.090424
C12	H30	1.090880
C12	H31	1.090277
C12	H29	1.090180
C13	C18	1.387111
C13	C15	1.387671
C15	C16	1.388240
C15	H32	1.080868
C16	C19	1.400989
C17	C21	1.517168
C17	C22	1.513170
C17	H33	1.094601
C18	C20	1.386627
C19	C20	1.379759
C20	H34	1.081167
C21	H37	1.090282
C21	H35	1.091006
C21	H36	1.089991
C22	H39	1.090061
C22	H38	1.089440
C22	H40	1.091033

Solvation input


CPCM Dielectric	-0.03096715Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1838.14093368	Eh
Nuclear Repulsion	2147.62111289	Eh
Electronic Energy	-3985.76204657	Eh
One Electron Energy	-6789.90007590	Eh
Two Electron Energy	2804.13802933	Eh
Potential Energy	-3671.05498469	Eh
Kinetic Energy	1832.91405101	Eh
Virial Ratio	2.00285168
Dispersion correction	-0.019607226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.64384	19.82208	-0.82176
y	42.51863	-39.43193	3.08671
z	6.99425	-5.80617	1.18808
μ [Debye]			8.66249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.14093368	Eh
Final Single Point Energy	-1838.1605409
CPCM Dielectric	-0.03096715	Eh
Nuclear Repulsion	2147.62111289	Eh
Dispersion correction	-0.019607226	Eh

Report data

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