picarbutrazox_E_CONF152_gas

Title:	picarbutrazox_E_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401564
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_E_CONF152_gas
O	-3.485400	0.919453	-0.206300
O	2.374528	-1.855501	0.731826
O	-4.314081	-1.158729	-0.559095
N	-2.097758	-0.769170	-0.158077
N	-0.243857	-2.036151	0.070391
N	2.181174	0.588706	2.448927
N	2.367619	-0.988699	-0.309260
N	4.188514	0.985520	1.821492
N	2.860793	1.002347	3.509875
N	4.051344	1.231443	3.123760
C	-4.739287	1.638484	-0.344491
C	-5.315429	1.462103	-1.744526
C	-5.729975	1.215867	0.733631
C	-4.324741	3.089241	-0.131790
C	-3.406260	-0.401245	-0.333780
C	-1.539664	-2.037062	-0.220737
C	0.440805	-3.163076	0.008152
C	2.666996	0.203515	0.021175
C	2.624456	1.235519	-1.030237
C	1.920390	-3.114415	0.313318
C	-2.231633	-3.196957	-0.564070
C	3.015908	0.581079	1.403484
C	-0.147399	-4.372055	-0.335593
C	-1.503634	-4.372199	-0.613507
C	3.315064	2.437842	-0.893647
C	1.866733	1.014856	-2.183166
C	3.250321	3.397838	-1.892452
C	1.806839	1.976107	-3.175110
C	2.497626	3.172666	-3.033252
C	0.771564	0.294504	2.536442
H	-4.578241	1.720845	-2.505864
H	-6.164516	2.134704	-1.869856
H	-5.663868	0.448533	-1.926827
H	-5.287149	1.301605	1.726970
H	-6.596561	1.877166	0.704273
H	-6.083743	0.196959	0.596851
H	-5.193587	3.740772	-0.219596
H	-3.592237	3.406492	-0.874776
H	-3.893286	3.239159	0.858603
H	-1.426643	-0.036463	0.013128
H	2.151881	-3.792925	1.136866
H	2.484465	-3.455405	-0.561761
H	-3.285156	-3.180435	-0.786586
H	0.435580	-5.282648	-0.380672
H	-2.003844	-5.294310	-0.878811
H	3.925273	2.619467	-0.019356
H	1.319128	0.088165	-2.290526
H	3.796647	4.324200	-1.775353
H	1.213153	1.793858	-4.061246
H	2.446215	3.925452	-3.808903
H	0.576898	-0.194279	3.486930
H	0.190093	1.214002	2.483192
H	0.481973	-0.375154	1.731095

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	1.452011
O1	C15	1.329194
O2	N7	1.354715
O2	C20	1.402232
O3	C15	1.203614
N4	C16	1.386703
N4	C15	1.370554
N4	H40	1.008249
N5	C16	1.328108
N5	C17	1.320074
N6	C22	1.337830
N6	C30	1.442641
N6	N9	1.326119
N7	C18	1.272866
N8	N10	1.332365
N8	C22	1.308934
N9	N10	1.272392
C11	C14	1.523741
C11	C12	1.524188
C11	C13	1.523947
C12	H32	1.090435
C12	H31	1.090885
C12	H33	1.087183
C13	H34	1.090948
C13	H35	1.090481
C13	H36	1.087214
C14	H39	1.090645
C14	H38	1.090522
C14	H37	1.089539
C16	C21	1.393576
C17	C20	1.511511
C17	C23	1.387723
C18	C22	1.474813
C18	C19	1.473876
C19	C25	1.393261
C19	C26	1.397169
C20	H42	1.095545
C20	H41	1.091877
C21	C24	1.383337
C21	H43	1.076892
C23	H44	1.082163
C23	C24	1.384417
C24	H45	1.082074
C25	H46	1.081539
C25	C27	1.386865
C26	C28	1.382586
C26	H47	1.081736
C27	H48	1.081818
C27	C29	1.385163
C28	H49	1.082088
C28	C29	1.388907
C29	H50	1.082111
C30	H51	1.086384
C30	H53	1.086687
C30	H52	1.089229

Total SCF energy

	Value	Units
Total Energy	-1384.96933816	Eh
Nuclear Repulsion	2903.54611830	Eh
Electronic Energy	-4288.51545647	Eh
One Electron Energy	-7655.70393598	Eh
Two Electron Energy	3367.18847951	Eh
Potential Energy	-2764.26356374	Eh
Kinetic Energy	1379.29422558	Eh
Virial Ratio	2.00411450
Dispersion correction	-0.026680297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.99748	30.76108	-2.23640
y	10.27646	-10.72727	-0.45082
z	-8.56571	7.36197	-1.20374
μ [Debye]			6.55652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96933816	Eh
Final Single Point Energy	-1384.99601846
Nuclear Repulsion	2903.5461183	Eh
Dispersion correction	-0.026680297	Eh

Report data

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