oxadiazon_CONF13_gas

Title:	oxadiazon_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362990
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_CONF13_gas
Cl	-0.685318	-3.053643	-0.285877
Cl	4.359484	-1.540905	0.714569
O	-3.109013	0.252507	-1.425302
O	3.337618	1.113225	0.539648
O	-1.551994	-0.878732	-2.642932
N	-1.220373	-0.106202	-0.469870
N	-1.975233	0.614557	0.415967
C	-4.291495	1.512524	0.314158
C	-3.081763	0.794972	-0.188192
C	-4.051560	1.950427	1.757097
C	-5.496383	0.565853	0.250415
C	-4.548414	2.740121	-0.569590
C	0.103914	-0.468749	-0.184280
C	-1.887555	-0.333228	-1.640487
C	1.045624	0.532761	0.016993
C	2.367988	0.226971	0.306932
C	3.080169	2.514111	0.470517
C	0.474855	-1.800802	-0.099525
C	2.728296	-1.126256	0.367342
C	1.797381	-2.124030	0.167001
C	4.191375	3.183913	1.253850
C	3.033939	2.988729	-0.973178
H	-3.193915	2.616854	1.842194
H	-4.929426	2.482519	2.125172
H	-3.875438	1.097906	2.412327
H	-5.336385	-0.323244	0.861316
H	-5.712507	0.243873	-0.767774
H	-6.382010	1.075483	0.632119
H	-4.722279	2.466476	-1.609954
H	-3.709489	3.436225	-0.535667
H	-5.433500	3.268912	-0.213487
H	0.708675	1.556824	-0.055608
H	2.126674	2.733700	0.967175
H	2.098979	-3.159643	0.230261
H	4.041827	4.263267	1.263547
H	4.211537	2.836383	2.286038
H	5.163978	2.981393	0.804618
H	2.819500	4.057099	-1.007829
H	2.269051	2.480765	-1.560612
H	3.994530	2.822455	-1.461614

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	1.717655
Cl2	C19	1.718509
O3	C14	1.371623
O3	C9	1.351093
O4	C16	1.334086
O4	C17	1.426023
O5	C14	1.189568
N6	C13	1.402404
N6	C14	1.366388
N6	N7	1.368946
N7	C9	1.273564
C8	C10	1.526893
C8	C12	1.534279
C8	C9	1.493549
C8	C11	1.533625
C10	H25	1.089558
C10	H24	1.090527
C10	H23	1.089459
C11	H28	1.090759
C11	H26	1.090547
C11	H27	1.089536
C12	H30	1.090645
C12	H31	1.090783
C12	H29	1.089710
C13	C15	1.389371
C13	C18	1.385332
C15	H32	1.080514
C15	C16	1.387883
C16	C19	1.401676
C17	C22	1.520413
C17	C21	1.515594
C17	H33	1.097288
C18	C20	1.387295
C19	C20	1.379236
C20	H34	1.080489
C21	H37	1.090312
C21	H36	1.089310
C21	H35	1.089708
C22	H39	1.090027
C22	H38	1.090229
C22	H40	1.090391

Total SCF energy

	Value	Units
Total Energy	-1838.12999760	Eh
Nuclear Repulsion	2143.05097140	Eh
Electronic Energy	-3981.18096899	Eh
One Electron Energy	-6780.63867220	Eh
Two Electron Energy	2799.45770321	Eh
Potential Energy	-3671.10697533	Eh
Kinetic Energy	1832.97697774	Eh
Virial Ratio	2.00281128
Dispersion correction	-0.019516881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.59581	19.15583	-0.43998
y	39.86963	-38.02500	1.84464
z	6.05712	-5.10000	0.95712
μ [Debye]			5.39936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.1299976	Eh
Final Single Point Energy	-1838.14951448
Nuclear Repulsion	2143.0509714	Eh
Dispersion correction	-0.019516881	Eh

Report data

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