picarbutrazox_Z_CONF111_gas

Title:	picarbutrazox_Z_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401089
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_CONF111_gas
O	-5.669583	-0.471170	0.118183
O	1.482959	0.443295	-1.856629
O	-4.762136	0.569282	1.913183
N	-3.615620	0.265081	-0.039354
N	-1.601803	0.885736	-0.846700
N	2.241492	-2.082482	-0.615563
N	2.511040	0.980116	-1.163599
N	4.051282	-2.066851	-1.760675
N	2.454660	-3.315821	-1.049485
N	3.531258	-3.291619	-1.730126
C	-6.978144	-0.718872	0.697022
C	-7.683935	0.591952	1.023843
C	-7.713739	-1.440907	-0.424885
C	-6.873846	-1.624877	1.917672
C	-4.706137	0.158243	0.782932
C	-2.408075	0.899317	0.206807
C	-0.417827	1.478279	-0.772574
C	3.391992	0.130659	-0.804656
C	4.585700	0.630244	-0.098832
C	0.438207	1.393866	-2.007614
C	-2.051496	1.494154	1.419113
C	3.237776	-1.309895	-1.068665
C	0.025996	2.113999	0.378401
C	-0.813025	2.104238	1.482606
C	4.747620	2.002202	0.116016
C	5.559210	-0.242304	0.381077
C	5.845910	2.481334	0.802287
C	6.662824	0.244576	1.066659
C	6.809677	1.603443	1.283187
C	1.081051	-1.764976	0.181116
H	-8.715582	0.382166	1.308697
H	-7.712028	1.249100	0.153433
H	-7.213355	1.123661	1.847337
H	-8.728094	-1.682889	-0.108910
H	-7.780733	-0.821309	-1.319810
H	-7.214836	-2.373339	-0.691080
H	-7.875572	-1.925705	2.226768
H	-6.398228	-1.132250	2.762050
H	-6.317020	-2.533524	1.684096
H	-3.694101	-0.102805	-0.975376
H	-0.165559	1.036458	-2.840168
H	0.863486	2.367070	-2.265429
H	-2.715729	1.486246	2.266930
H	0.992599	2.596280	0.408293
H	-0.504859	2.583063	2.402870
H	4.008287	2.692960	-0.264028
H	5.478117	-1.305876	0.208172
H	5.955187	3.546305	0.958752
H	7.411773	-0.447541	1.427025
H	7.671832	1.980750	1.816850
H	0.211040	-1.607562	-0.452023
H	0.892086	-2.589757	0.861767
H	1.265941	-0.861880	0.756397

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	C15	1.329015
O1	C11	1.452151
O2	N7	1.351080
O2	C20	1.420524
O3	C15	1.203975
N4	H40	1.008780
N4	C15	1.369962
N4	C16	1.386007
N5	C17	1.326047
N5	C16	1.326701
N6	C22	1.339692
N6	N9	1.324709
N6	C30	1.442959
N7	C18	1.275341
N8	N10	1.330945
N8	C22	1.309065
N9	N10	1.273939
C11	C14	1.523716
C11	C13	1.523519
C11	C12	1.524209
C12	H31	1.090618
C12	H32	1.090984
C12	H33	1.087337
C13	H36	1.090501
C13	H35	1.090541
C13	H34	1.089638
C14	H38	1.087138
C14	H37	1.090639
C14	H39	1.090987
C16	C21	1.396662
C17	C23	1.387754
C17	C20	1.505073
C18	C22	1.472644
C18	C19	1.474012
C19	C25	1.398087
C19	C26	1.392614
C20	H42	1.092912
C20	H41	1.088770
C21	H43	1.077062
C21	C24	1.382044
C23	H44	1.080653
C23	C24	1.386838
C24	H45	1.082186
C25	C27	1.380861
C25	H46	1.080830
C26	C28	1.387458
C26	H47	1.080582
C27	H48	1.081936
C27	C29	1.389534
C28	C29	1.383824
C28	H49	1.081579
C29	H50	1.081882
C30	H51	1.087457
C30	H53	1.086607
C30	H52	1.085936

Total SCF energy

	Value	Units
Total Energy	-1384.97120755	Eh
Nuclear Repulsion	2784.28514719	Eh
Electronic Energy	-4169.25635474	Eh
One Electron Energy	-7417.04739181	Eh
Two Electron Energy	3247.79103707	Eh
Potential Energy	-2764.26442284	Eh
Kinetic Energy	1379.29321529	Eh
Virial Ratio	2.00411660
Dispersion correction	-0.026279352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.98603	35.22885	-1.75718
y	2.63540	-1.19095	1.44445
z	11.75601	-10.55465	1.20136
μ [Debye]			6.53859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97120755	Eh
Final Single Point Energy	-1384.9974869
Nuclear Repulsion	2784.28514719	Eh
Dispersion correction	-0.026279352	Eh

Report data

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