picarbutrazox_E_CONF305_gas

Title:	picarbutrazox_E_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401501
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_CONF305_gas
O	-4.572655	2.506586	-2.996256
O	2.562616	0.208403	-0.215555
O	-4.716988	2.371436	-0.741690
N	-2.804071	1.855309	-1.879845
N	-0.686579	1.310453	-1.314173
N	1.399933	-3.685741	0.710204
N	2.223436	-1.084430	-0.015350
N	3.201884	-3.922456	1.848136
N	1.440514	-4.932917	1.159080
N	2.514243	-5.057617	1.833657
C	-5.920607	2.998868	-3.218793
C	-6.122573	4.353379	-2.548912
C	-5.981472	3.156003	-4.733005
C	-6.956817	1.979544	-2.759594
C	-4.107627	2.261151	-1.774327
C	-1.904382	1.573210	-0.862176
C	0.286962	1.049036	-0.454395
C	2.894548	-1.673518	0.896932
C	3.985562	-1.095675	1.709389
C	1.632951	0.812077	-1.087718
C	-2.221655	1.557320	0.497850
C	2.508227	-3.060859	1.142849
C	0.090632	1.033833	0.917449
C	-1.193822	1.284026	1.378860
C	5.055047	-0.436471	1.108664
C	3.947018	-1.208241	3.096757
C	6.065664	0.103605	1.885916
C	4.950264	-0.651263	3.871846
C	6.012173	0.004511	3.268280
C	0.277873	-3.233634	-0.080181
H	-7.076189	4.773034	-2.871279
H	-5.340693	5.055394	-2.842558
H	-6.138630	4.284485	-1.464219
H	-5.232364	3.863804	-5.089688
H	-5.820840	2.203449	-5.239060
H	-6.961474	3.529969	-5.028062
H	-6.769931	1.003184	-3.208997
H	-7.946979	2.304110	-3.081800
H	-6.978331	1.866711	-1.678601
H	-2.395064	1.819334	-2.801096
H	1.508002	0.222820	-2.000358
H	2.082317	1.767583	-1.366608
H	-3.220915	1.755643	0.846565
H	0.902402	0.843596	1.604363
H	-1.397779	1.272228	2.441656
H	5.110871	-0.357539	0.032071
H	3.134332	-1.737105	3.575739
H	6.898214	0.603478	1.409312
H	4.907080	-0.741496	4.948824
H	6.800990	0.430990	3.873573
H	-0.143724	-2.324207	0.340230
H	0.582611	-3.032074	-1.103360
H	-0.463411	-4.026380	-0.064819

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	1.452184
O1	C15	1.330263
O2	C20	1.410449
O2	N7	1.351496
O3	C15	1.204086
N4	C16	1.387325
N4	H40	1.008605
N4	C15	1.369343
N5	C16	1.325287
N5	C17	1.324892
N6	N9	1.326116
N6	C30	1.445036
N6	C22	1.343866
N7	C18	1.276587
N8	N10	1.327272
N8	C22	1.311846
N9	N10	1.274166
C11	C13	1.523560
C11	C12	1.524543
C11	C14	1.524341
C12	H31	1.090603
C12	H32	1.091050
C12	H33	1.086997
C13	H35	1.090529
C13	H36	1.089639
C13	H34	1.090581
C14	H39	1.087079
C14	H37	1.090948
C14	H38	1.090679
C16	C21	1.396634
C17	C23	1.385905
C17	C20	1.506298
C18	C22	1.460970
C18	C19	1.477938
C19	C26	1.392461
C19	C25	1.392558
C20	H42	1.092109
C20	H41	1.093503
C21	C24	1.381054
C21	H43	1.076780
C23	H44	1.080283
C23	C24	1.387559
C24	H45	1.082254
C25	C27	1.384612
C25	H46	1.080925
C26	C28	1.384735
C26	H47	1.081471
C27	H48	1.081741
C27	C29	1.386943
C28	C29	1.386356
C28	H49	1.081614
C29	H50	1.081895
C30	H52	1.086456
C30	H51	1.086990
C30	H53	1.085442

Total SCF energy

	Value	Units
Total Energy	-1384.97268823	Eh
Nuclear Repulsion	2751.07331314	Eh
Electronic Energy	-4136.04600137	Eh
One Electron Energy	-7350.96690454	Eh
Two Electron Energy	3214.92090317	Eh
Potential Energy	-2764.26083052	Eh
Kinetic Energy	1379.28814229	Eh
Virial Ratio	2.00412136
Dispersion correction	-0.025076952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.91179	30.90643	-1.00536
y	22.77474	-20.59779	2.17695
z	-16.47492	15.23370	-1.24122
μ [Debye]			6.86309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97268823	Eh
Final Single Point Energy	-1384.99776518
Nuclear Repulsion	2751.07331314	Eh
Dispersion correction	-0.025076952	Eh

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