picarbutrazox_E_CONF165_gas

Title:	picarbutrazox_E_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401559
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_CONF165_gas
O	-4.478866	0.578055	-2.770938
O	2.823759	-0.612719	-0.540734
O	-3.802319	2.496607	-1.775625
N	-2.360164	0.794766	-2.272304
N	-0.161694	0.388527	-1.962574
N	0.120927	-1.309504	2.512165
N	1.938541	-0.950632	0.418443
N	1.674426	-2.186368	3.700700
N	-0.430062	-1.785511	3.621449
N	0.503205	-2.305789	4.314549
C	-5.886760	0.918417	-2.872663
C	-6.500093	1.097017	-1.488769
C	-6.088113	2.150150	-3.747469
C	-6.486750	-0.305522	-3.553100
C	-3.587395	1.402501	-2.230333
C	-1.143303	1.269213	-1.807592
C	1.061475	0.699045	-1.565560
C	2.438605	-1.224205	1.558088
C	3.870066	-1.203863	1.929270
C	2.110046	-0.368013	-1.741721
C	-0.945329	2.521794	-1.225278
C	1.438798	-1.568174	2.569416
C	1.371196	1.923516	-0.990597
C	0.340763	2.833947	-0.823383
C	4.635604	-0.063148	1.699645
C	4.463929	-2.316471	2.518320
C	5.973585	-0.036248	2.054095
C	5.807075	-2.290364	2.857588
C	6.563947	-1.151787	2.628907
C	-0.694794	-0.631437	1.528870
H	-7.582535	1.189144	-1.584082
H	-6.133196	1.987348	-0.983804
H	-6.299689	0.229666	-0.858153
H	-5.595227	2.027879	-4.713176
H	-7.153527	2.283670	-3.938752
H	-5.717044	3.058679	-3.279792
H	-6.336562	-1.206366	-2.957200
H	-6.047345	-0.469609	-4.537684
H	-7.559564	-0.167643	-3.685034
H	-2.306155	-0.129333	-2.673062
H	1.633634	-1.280900	-2.107341
H	2.871957	-0.061819	-2.460831
H	-1.756695	3.218534	-1.097904
H	2.381261	2.154130	-0.680642
H	0.535042	3.799747	-0.375470
H	4.184236	0.814970	1.258425
H	3.876322	-3.200080	2.721122
H	6.556044	0.859046	1.881973
H	6.259427	-3.161653	3.311774
H	7.610330	-1.130998	2.903416
H	-0.274140	0.342061	1.288489
H	-0.762181	-1.210452	0.612353
H	-1.681026	-0.505880	1.964880

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	1.452019
O1	C15	1.329167
O2	N7	1.348264
O2	C20	1.418322
O3	C15	1.204168
N4	H40	1.008704
N4	C15	1.370109
N4	C16	1.386293
N5	C17	1.322945
N5	C16	1.327849
N6	C22	1.344237
N6	C30	1.446390
N6	N9	1.326907
N7	C18	1.274244
N8	N10	1.327716
N8	C22	1.310530
N9	N10	1.273603
C11	C13	1.524137
C11	C12	1.524217
C11	C14	1.523486
C12	H32	1.087333
C12	H31	1.090529
C12	H33	1.090934
C13	H34	1.091090
C13	H35	1.090653
C13	H36	1.087124
C14	H38	1.090599
C14	H39	1.089655
C14	H37	1.090492
C16	C21	1.395436
C17	C20	1.506369
C17	C23	1.387746
C18	C19	1.478942
C18	C22	1.463118
C19	C26	1.391959
C19	C25	1.392841
C20	H42	1.091505
C20	H41	1.092707
C21	H43	1.077026
C21	C24	1.383109
C23	C24	1.385149
C23	H44	1.081428
C24	H45	1.082192
C25	C27	1.384396
C25	H46	1.081434
C26	C28	1.385578
C26	H47	1.080359
C27	H48	1.081867
C27	C29	1.386854
C28	C29	1.386185
C28	H49	1.081689
C29	H50	1.081991
C30	H51	1.087397
C30	H53	1.085598
C30	H52	1.086187

Total SCF energy

	Value	Units
Total Energy	-1384.97041728	Eh
Nuclear Repulsion	2813.93509481	Eh
Electronic Energy	-4198.90551209	Eh
One Electron Energy	-7476.66114441	Eh
Two Electron Energy	3277.75563232	Eh
Potential Energy	-2764.27146541	Eh
Kinetic Energy	1379.30104813	Eh
Virial Ratio	2.00411032
Dispersion correction	-0.026590108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.88513	27.66760	-0.21753
y	9.39171	-8.42463	0.96708
z	-19.34046	17.06569	-2.27477
μ [Debye]			6.30711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97041728	Eh
Final Single Point Energy	-1384.99700739
Nuclear Repulsion	2813.93509481	Eh
Dispersion correction	-0.026590108	Eh

Report data

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