oxadiazon_CONF7_gas

Title:	oxadiazon_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362983
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_gas
Cl	-0.494789	-3.244593	0.210396
Cl	4.522219	-1.372411	0.370503
O	-3.238246	-0.152619	-1.040178
O	3.314123	1.192562	0.015756
O	-1.896555	-1.644628	-2.114501
N	-1.234306	-0.351977	-0.288459
N	-1.827082	0.650735	0.431037
C	-4.114726	1.621504	0.408596
C	-3.009129	0.722482	-0.037877
C	-3.572541	2.612067	1.437042
C	-5.219564	0.763723	1.041449
C	-4.674168	2.376988	-0.803002
C	0.130708	-0.629344	-0.136247
C	-2.070646	-0.840702	-1.256333
C	1.025916	0.433114	-0.159082
C	2.386680	0.232451	0.015867
C	2.935896	2.567684	0.026958
C	0.590889	-1.921725	0.063213
C	2.838854	-1.083686	0.178283
C	1.954550	-2.141815	0.198706
C	2.370095	2.971071	1.379820
C	4.189085	3.347407	-0.318387
H	-2.789030	3.241477	1.015484
H	-4.380028	3.262422	1.774382
H	-3.160056	2.106293	2.309075
H	-5.628131	0.039560	0.336730
H	-6.038630	1.403949	1.371830
H	-4.848421	0.221115	1.911509
H	-5.099819	1.703133	-1.545917
H	-3.904958	2.977007	-1.291090
H	-5.465138	3.053853	-0.478009
H	0.621397	1.423790	-0.307690
H	2.190837	2.747750	-0.758615
H	2.325247	-3.146156	0.345139
H	3.115806	2.828034	2.162545
H	2.093955	4.025740	1.366979
H	1.480880	2.404165	1.655311
H	3.964173	4.412756	-0.361360
H	4.587496	3.046861	-1.286619
H	4.963707	3.195593	0.433763

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	1.718729
O3	C14	1.372396
O3	C9	1.350149
O4	C16	1.334902
O4	C17	1.426233
O5	C14	1.188721
N6	C13	1.401201
N6	C14	1.369342
N6	N7	1.369120
N7	C9	1.273681
C8	C10	1.527377
C8	C12	1.533526
C8	C11	1.535239
C8	C9	1.493293
C10	H25	1.089217
C10	H24	1.090319
C10	H23	1.089843
C11	H27	1.090830
C11	H28	1.090493
C11	H26	1.089939
C12	H30	1.090842
C12	H31	1.090596
C12	H29	1.089579
C13	C18	1.386290
C13	C15	1.389509
C15	C16	1.386561
C15	H32	1.080351
C16	C19	1.401091
C17	C21	1.520884
C17	C22	1.515821
C17	H33	1.097571
C18	C20	1.387937
C19	C20	1.379147
C20	H34	1.080537
C21	H37	1.089945
C21	H35	1.090506
C21	H36	1.090296
C22	H39	1.089281
C22	H38	1.089679
C22	H40	1.090329

Total SCF energy

	Value	Units
Total Energy	-1838.12994500	Eh
Nuclear Repulsion	2148.43369381	Eh
Electronic Energy	-3986.56363882	Eh
One Electron Energy	-6791.40053242	Eh
Two Electron Energy	2804.83689361	Eh
Potential Energy	-3671.10424196	Eh
Kinetic Energy	1832.97429696	Eh
Virial Ratio	2.00281272
Dispersion correction	-0.019603288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.58858	20.07666	-0.51192
y	42.62266	-40.50359	2.11907
z	7.06246	-6.25196	0.81050
μ [Debye]			5.91177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.129945	Eh
Final Single Point Energy	-1838.14954829
Nuclear Repulsion	2148.43369381	Eh
Dispersion correction	-0.019603288	Eh

Report data

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