oxadiazon_CONF2_gas

Title:	oxadiazon_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362987
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_CONF2_gas
Cl	-0.938205	-2.733267	0.904592
Cl	4.306648	-1.953528	0.181509
O	-2.889100	1.409168	0.867418
O	3.617853	0.800456	-0.078505
O	-0.951294	2.008847	1.896882
N	-1.149991	0.243999	0.385473
N	-2.180937	-0.270312	-0.351777
C	-4.587589	0.318496	-0.529081
C	-3.185198	0.442693	-0.033644
C	-5.512866	0.058356	0.667394
C	-4.666413	-0.847133	-1.512424
C	-4.994434	1.622476	-1.227505
C	0.140339	-0.301731	0.342364
C	-1.556175	1.301550	1.151879
C	1.219328	0.546197	0.120590
C	2.520691	0.062115	0.088916
C	3.544786	2.222522	-0.170268
C	0.353927	-1.660135	0.531782
C	2.711866	-1.316704	0.242074
C	1.643997	-2.162581	0.457929
C	4.904417	2.742057	0.253064
C	3.185865	2.653022	-1.582836
H	-6.539625	-0.057968	0.318045
H	-5.235544	-0.855924	1.193399
H	-5.497957	0.880545	1.382672
H	-4.377882	-1.788638	-1.046125
H	-4.018886	-0.692740	-2.374968
H	-5.690510	-0.947447	-1.873210
H	-6.019895	1.540279	-1.589781
H	-4.354791	1.829288	-2.086383
H	-4.948909	2.478961	-0.554940
H	1.017653	1.597723	-0.020084
H	2.795008	2.595522	0.537965
H	1.817671	-3.220432	0.593471
H	5.687688	2.378367	-0.412555
H	4.913114	3.831263	0.221801
H	5.145697	2.431598	1.268848
H	3.137143	3.740649	-1.639578
H	2.221526	2.263169	-1.909072
H	3.941348	2.312332	-2.291479

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	1.720525
Cl2	C19	1.718296
O3	C9	1.354127
O3	C14	1.367183
O4	C17	1.426896
O4	C16	1.333020
O5	C14	1.192132
N6	C13	1.401653
N6	N7	1.367810
N6	C14	1.367764
N7	C9	1.272055
C8	C9	1.492509
C8	C12	1.534172
C8	C11	1.527045
C8	C10	1.534719
C10	H23	1.090784
C10	H24	1.090640
C10	H25	1.089881
C11	H26	1.089549
C11	H28	1.090415
C11	H27	1.089546
C12	H31	1.089946
C12	H29	1.090674
C12	H30	1.090681
C13	C18	1.388078
C13	C15	1.390102
C15	C16	1.388843
C15	H32	1.079893
C16	C19	1.400410
C17	C21	1.515824
C17	H33	1.096763
C17	C22	1.519705
C18	C20	1.386430
C19	C20	1.379292
C20	H34	1.080548
C21	H35	1.090336
C21	H36	1.089689
C21	H37	1.089228
C22	H40	1.090412
C22	H38	1.090195
C22	H39	1.090122

Total SCF energy

	Value	Units
Total Energy	-1838.13045377	Eh
Nuclear Repulsion	2143.16362518	Eh
Electronic Energy	-3981.29407895	Eh
One Electron Energy	-6780.94728632	Eh
Two Electron Energy	2799.65320737	Eh
Potential Energy	-3671.10347544	Eh
Kinetic Energy	1832.97302166	Eh
Virial Ratio	2.00281370
Dispersion correction	-0.019720786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.63024	18.96378	-0.66645
y	25.83972	-25.27592	0.56380
z	-13.42547	12.45672	-0.96874
μ [Debye]			3.31458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.13045377	Eh
Final Single Point Energy	-1838.15017456
Nuclear Repulsion	2143.16362518	Eh
Dispersion correction	-0.019720786	Eh

Report data

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