oxadiazon_CONF15_gas

Title:	oxadiazon_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362989
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_CONF15_gas
Cl	-0.807935	-2.321645	-1.618539
Cl	4.306345	-1.790115	-0.128042
O	-2.924888	1.547894	-0.427556
O	3.390329	0.760238	1.053061
O	-0.911968	2.440619	-1.003942
N	-1.205882	0.291672	-0.150503
N	-2.288914	-0.435359	0.260581
C	-4.721404	0.063673	0.344453
C	-3.279581	0.341461	0.075980
C	-5.237022	1.049509	1.400626
C	-4.866148	-1.369874	0.851058
C	-5.512845	0.238679	-0.958331
C	0.094683	-0.228101	-0.145760
C	-1.567267	1.536565	-0.585561
C	1.109331	0.494817	0.462446
C	2.420663	0.045394	0.456129
C	4.173198	1.606014	0.187654
C	0.397248	-1.432540	-0.774978
C	2.697740	-1.180468	-0.148856
C	1.694079	-1.917926	-0.751613
C	3.402172	2.857798	-0.191201
C	5.450777	1.911884	0.938531
H	-5.151428	2.084990	1.071269
H	-6.290647	0.852210	1.601809
H	-4.694048	0.944365	2.340735
H	-4.315576	-1.530076	1.777427
H	-4.503909	-2.093516	0.121417
H	-5.918454	-1.581165	1.043127
H	-6.565474	0.017215	-0.778192
H	-5.158724	-0.441434	-1.734091
H	-5.449857	1.256256	-1.343245
H	0.882304	1.427718	0.960018
H	4.420104	1.048387	-0.723793
H	1.925065	-2.861261	-1.225351
H	2.480033	2.633938	-0.729026
H	3.148712	3.443544	0.693614
H	4.011538	3.483982	-0.843815
H	5.242520	2.454239	1.861689
H	6.106293	2.531122	0.326569
H	5.984913	0.996348	1.189706

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	1.718886
Cl2	C19	1.720382
O3	C9	1.354561
O3	C14	1.366832
O4	C16	1.344463
O4	C17	1.441232
O5	C14	1.192381
N6	C13	1.400591
N6	C14	1.367345
N6	N7	1.367670
N7	C9	1.272379
C8	C11	1.527304
C8	C12	1.534357
C8	C9	1.492681
C8	C10	1.534026
C10	H23	1.089965
C10	H24	1.090654
C10	H25	1.090725
C11	H28	1.090359
C11	H26	1.089474
C11	H27	1.089610
C12	H30	1.090761
C12	H29	1.090653
C12	H31	1.089766
C13	C18	1.392169
C13	C15	1.386375
C15	C16	1.386222
C15	H32	1.081399
C16	C19	1.394818
C17	H33	1.096652
C17	C21	1.518215
C17	C22	1.513136
C18	C20	1.384888
C19	C20	1.383653
C20	H34	1.080585
C21	H37	1.090568
C21	H35	1.090738
C21	H36	1.090980
C22	H39	1.089796
C22	H38	1.090752
C22	H40	1.089310

Total SCF energy

	Value	Units
Total Energy	-1838.12844438	Eh
Nuclear Repulsion	2147.97723097	Eh
Electronic Energy	-3986.10567535	Eh
One Electron Energy	-6790.58609008	Eh
Two Electron Energy	2804.48041472	Eh
Potential Energy	-3671.10508014	Eh
Kinetic Energy	1832.97663576	Eh
Virial Ratio	2.00281062
Dispersion correction	-0.020527087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.08383	17.42402	-0.65981
y	19.71103	-19.84779	-0.13676
z	9.53686	-9.29653	0.24033
μ [Debye]			1.81843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.12844438	Eh
Final Single Point Energy	-1838.14897147
Nuclear Repulsion	2147.97723097	Eh
Dispersion correction	-0.020527087	Eh

Report data

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