picarbutrazox_Z_CONF63_gas

Title:	picarbutrazox_Z_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401023
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_Z_CONF63_gas
O	-4.981059	-0.230712	0.349841
O	1.762427	-1.612029	-1.150069
O	-4.148133	-0.295340	2.454635
N	-2.943619	-0.971138	0.633610
N	-0.886838	-1.829248	0.277013
N	1.349046	0.966200	-2.468811
N	2.656098	-0.957304	-0.372980
N	3.319791	0.790538	-3.285972
N	1.298603	1.364260	-3.731787
N	2.475160	1.254606	-4.205083
C	-6.287899	0.302933	0.691219
C	-6.980550	0.396301	-0.662708
C	-7.047543	-0.656208	1.599805
C	-6.162852	1.689538	1.310956
C	-4.051964	-0.474712	1.268082
C	-1.741845	-1.386608	1.186476
C	0.306100	-2.268037	0.660156
C	3.089350	0.121156	-0.895351
C	4.066603	0.914594	-0.127573
C	1.225693	-2.716721	-0.440604
C	-1.440875	-1.356169	2.551637
C	2.609857	0.604447	-2.202029
C	0.703056	-2.281304	1.985704
C	-0.196624	-1.814418	2.934436
C	4.931579	1.803606	-0.761272
C	4.133727	0.774090	1.260279
C	5.848083	2.533448	-0.019098
C	5.046360	1.508188	1.994572
C	5.908482	2.391141	1.357357
C	0.170002	0.952909	-1.637861
H	-6.442046	1.059528	-1.340413
H	-7.988292	0.792002	-0.538774
H	-7.061933	-0.582931	-1.135540
H	-7.081967	-1.658128	1.169360
H	-6.613266	-0.719071	2.594641
H	-8.076598	-0.310071	1.705756
H	-7.156409	2.129659	1.408034
H	-5.572461	2.350780	0.674549
H	-5.712234	1.663848	2.300420
H	-2.992020	-1.093644	-0.366399
H	2.033868	-3.339842	-0.049419
H	0.670659	-3.285749	-1.185851
H	-2.151392	-0.993919	3.275298
H	1.685628	-2.636272	2.263208
H	0.071893	-1.806195	3.982575
H	4.907573	1.912006	-1.836877
H	3.457373	0.094229	1.760673
H	6.519214	3.214549	-0.524951
H	5.082460	1.395992	3.070157
H	6.621340	2.966017	1.933600
H	-0.357521	0.006518	-1.728088
H	0.455161	1.094858	-0.598470
H	-0.474699	1.770335	-1.946565

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.452290
O1	C15	1.328879
O2	N7	1.353211
O2	C20	1.418368
O3	C15	1.203882
N4	C15	1.370191
N4	C16	1.386556
N4	H40	1.008647
N5	C16	1.324421
N5	C17	1.327567
N6	C30	1.442498
N6	N9	1.325181
N6	C22	1.338537
N7	C18	1.274227
N8	C22	1.309033
N8	N10	1.331738
N9	N10	1.272918
C11	C14	1.523937
C11	C12	1.523680
C11	C13	1.523988
C12	H32	1.089717
C12	H31	1.090477
C12	H33	1.090453
C13	H36	1.090867
C13	H35	1.087312
C13	H34	1.091014
C14	H38	1.091245
C14	H39	1.087546
C14	H37	1.091002
C16	C21	1.398275
C17	C23	1.383773
C17	C20	1.502878
C18	C19	1.474466
C18	C22	1.473394
C19	C25	1.392875
C19	C26	1.396560
C20	H42	1.089609
C20	H41	1.092910
C21	C24	1.380104
C21	H43	1.076914
C23	H44	1.080953
C23	C24	1.388344
C24	H45	1.082019
C25	H46	1.081320
C25	C27	1.386893
C26	H47	1.081693
C26	C28	1.382384
C27	H48	1.081759
C27	C29	1.385109
C28	H49	1.082023
C28	C29	1.388850
C29	H50	1.081991
C30	H52	1.087106
C30	H53	1.085874
C30	H51	1.087234

Total SCF energy

	Value	Units
Total Energy	-1384.97198678	Eh
Nuclear Repulsion	2824.56292052	Eh
Electronic Energy	-4209.53490730	Eh
One Electron Energy	-7497.68691372	Eh
Two Electron Energy	3288.15200643	Eh
Potential Energy	-2764.27369647	Eh
Kinetic Energy	1379.30170969	Eh
Virial Ratio	2.00411098
Dispersion correction	-0.026322616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.85311	32.32006	-1.53305
y	4.22496	-4.53499	-0.31003
z	13.81229	-11.77854	2.03375
μ [Debye]			6.52133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97198678	Eh
Final Single Point Energy	-1384.99830939
Nuclear Repulsion	2824.56292052	Eh
Dispersion correction	-0.026322616	Eh

Report data

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