picarbutrazox_Z_CONF90_gas

Title:	picarbutrazox_Z_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401010
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_CONF90_gas
O	-4.389354	0.321873	0.360498
O	1.845647	-1.908952	-1.068634
O	-3.900230	-0.366958	2.461538
N	-2.610484	-0.914335	0.655349
N	-0.648090	-1.985863	0.334370
N	1.351768	0.492749	-2.775122
N	2.496559	-1.042373	-0.256705
N	3.431923	0.330523	-3.254976
N	1.479973	0.686059	-4.080927
N	2.719326	0.584797	-4.351852
C	-5.588854	1.068813	0.695286
C	-6.037295	1.613839	-0.654654
C	-6.660355	0.148129	1.266962
C	-5.265572	2.220936	1.639772
C	-3.671971	-0.314805	1.280782
C	-1.570617	-1.638863	1.218518
C	0.412902	-2.674399	0.735348
C	2.859471	0.026245	-0.846725
C	3.551252	1.060433	-0.057659
C	1.418978	-3.031700	-0.325474
C	-1.489135	-1.984766	2.570827
C	2.570017	0.267766	-2.272360
C	0.595630	-3.057344	2.051870
C	-0.382941	-2.705433	2.971210
C	3.483298	1.035346	1.337692
C	4.269325	2.078544	-0.681554
C	4.119681	2.008023	2.085384
C	4.906672	3.050857	0.074805
C	4.832852	3.021658	1.457324
C	0.069511	0.552863	-2.116189
H	-6.251907	0.808468	-1.357895
H	-5.277006	2.259518	-1.095608
H	-6.945711	2.203237	-0.533837
H	-6.397854	-0.236134	2.249581
H	-7.594728	0.702261	1.363733
H	-6.847196	-0.694698	0.600094
H	-4.987753	1.880133	2.634025
H	-6.143726	2.859992	1.738504
H	-4.456683	2.836378	1.243319
H	-2.531700	-0.799322	-0.343145
H	2.276372	-3.545222	0.118931
H	0.969233	-3.697221	-1.064005
H	-2.255621	-1.699008	3.271108
H	1.479737	-3.602635	2.351405
H	-0.281180	-2.987687	4.010822
H	2.920534	0.254531	1.830800
H	4.356375	2.104197	-1.759146
H	4.053811	1.980566	3.164994
H	5.464627	3.831845	-0.424173
H	5.326546	3.784108	2.045259
H	-0.670880	0.821036	-2.863413
H	-0.177666	-0.409267	-1.672381
H	0.083464	1.313261	-1.337335

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	1.452172
O1	C15	1.329255
O2	C20	1.412408
O2	N7	1.354206
O3	C15	1.203747
N4	C15	1.370167
N4	C16	1.386875
N4	H40	1.008179
N5	C16	1.324078
N5	C17	1.326864
N6	C30	1.442910
N6	C22	1.336981
N6	N9	1.326247
N7	C18	1.273489
N8	N10	1.332511
N8	C22	1.308570
N9	N10	1.272655
C11	C13	1.524004
C11	C14	1.524452
C11	C12	1.523316
C12	H32	1.090588
C12	H33	1.089590
C12	H31	1.090518
C13	H35	1.090633
C13	H36	1.090862
C13	H34	1.087246
C14	H39	1.090984
C14	H37	1.087138
C14	H38	1.090548
C16	C21	1.398223
C17	C20	1.505057
C17	C23	1.383209
C18	C22	1.474636
C18	C19	1.473340
C19	C26	1.393350
C19	C25	1.397230
C20	H41	1.093766
C20	H42	1.091154
C21	C24	1.379613
C21	H43	1.076825
C23	H44	1.081068
C23	C24	1.388030
C24	H45	1.082042
C25	C27	1.382074
C25	H46	1.081449
C26	C28	1.386969
C26	H47	1.081407
C27	C29	1.389434
C27	H48	1.081966
C28	C29	1.384796
C28	H49	1.081774
C29	H50	1.082003
C30	H53	1.088583
C30	H51	1.085559
C30	H52	1.088006

Total SCF energy

	Value	Units
Total Energy	-1384.97163539	Eh
Nuclear Repulsion	2852.26522913	Eh
Electronic Energy	-4237.23686452	Eh
One Electron Energy	-7553.13553733	Eh
Two Electron Energy	3315.89867281	Eh
Potential Energy	-2764.26928538	Eh
Kinetic Energy	1379.29765000	Eh
Virial Ratio	2.00411368
Dispersion correction	-0.026130427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.21389	30.48484	-1.72905
y	10.06006	-10.02133	0.03873
z	13.28105	-11.32958	1.95147
μ [Debye]			6.62788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97163539	Eh
Final Single Point Energy	-1384.99776582
Nuclear Repulsion	2852.26522913	Eh
Dispersion correction	-0.026130427	Eh

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