oxadiazon_CONF17_gas

Title:	oxadiazon_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362988
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_CONF17_gas
Cl	-0.748648	-2.567264	1.338514
Cl	4.336761	-1.782749	-0.144341
O	-2.917815	1.405510	0.679016
O	3.365237	0.878802	-1.002034
O	-0.912054	2.195982	1.408708
N	-1.196210	0.204801	0.231147
N	-2.272823	-0.445192	-0.307054
C	-4.703660	0.074869	-0.348684
C	-3.265288	0.296458	-0.016926
C	-4.839993	-1.226355	-1.136188
C	-5.214443	1.252846	-1.188948
C	-5.504726	-0.016614	0.956980
C	0.109669	-0.293131	0.136557
C	-1.562182	1.368444	0.848140
C	1.103210	0.513663	-0.395753
C	2.419575	0.084971	-0.470177
C	4.177254	1.617917	-0.069084
C	0.436949	-1.562534	0.604068
C	2.722150	-1.200820	-0.021672
C	1.739188	-2.022221	0.502099
C	5.406409	2.053408	-0.837447
C	3.408002	2.787925	0.517476
H	-4.479804	-2.082669	-0.566893
H	-5.890265	-1.396480	-1.375250
H	-4.283234	-1.193016	-2.072285
H	-5.137415	2.200816	-0.656746
H	-6.265095	1.096826	-1.436663
H	-4.662407	1.341857	-2.125391
H	-5.436612	0.898954	1.544258
H	-5.161090	-0.845516	1.576998
H	-6.557612	-0.186649	0.728446
H	0.855087	1.497818	-0.769471
H	4.483486	0.947855	0.743201
H	1.990720	-3.013726	0.850209
H	6.085948	2.597761	-0.181956
H	5.939744	1.193615	-1.241632
H	5.137803	2.712231	-1.664580
H	3.104461	3.487178	-0.263225
H	4.040330	3.327872	1.223110
H	2.516036	2.471505	1.059842

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	1.718876
Cl2	C19	1.720656
O3	C9	1.354647
O3	C14	1.366645
O4	C16	1.344365
O4	C17	1.440853
O5	C14	1.192360
N6	C13	1.400787
N6	C14	1.366997
N6	N7	1.367935
N7	C9	1.272480
C8	C10	1.527067
C8	C12	1.534547
C8	C9	1.492675
C8	C11	1.534462
C10	H24	1.090488
C10	H25	1.089665
C10	H23	1.089544
C11	H26	1.089871
C11	H27	1.090676
C11	H28	1.090684
C12	H30	1.090682
C12	H31	1.090738
C12	H29	1.089862
C13	C18	1.391784
C13	C15	1.386144
C15	C16	1.386410
C15	H32	1.081569
C16	C19	1.394979
C17	C22	1.518130
C17	C21	1.513557
C17	H33	1.096617
C18	C20	1.384751
C19	C20	1.383926
C20	H34	1.080524
C21	H36	1.089521
C21	H35	1.089845
C21	H37	1.091030
C22	H39	1.090551
C22	H40	1.090819
C22	H38	1.091140

Total SCF energy

	Value	Units
Total Energy	-1838.12856931	Eh
Nuclear Repulsion	2146.74143374	Eh
Electronic Energy	-3984.87000305	Eh
One Electron Energy	-6788.10768793	Eh
Two Electron Energy	2803.23768488	Eh
Potential Energy	-3671.09971143	Eh
Kinetic Energy	1832.97114212	Eh
Virial Ratio	2.00281370
Dispersion correction	-0.020479553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31259	17.68747	-0.62512
y	21.10048	-21.18507	-0.08459
z	-7.70231	7.39072	-0.31158
μ [Debye]			1.78834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.12856931	Eh
Final Single Point Energy	-1838.14904886
Nuclear Repulsion	2146.74143374	Eh
Dispersion correction	-0.020479553	Eh

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