picarbutrazox_E_CONF286_gas

Title:	picarbutrazox_E_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401507
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_CONF286_gas
O	-3.031702	1.891702	-0.031911
O	3.108302	-0.243381	-0.360834
O	-2.931448	2.275550	-2.262879
N	-1.142622	1.513438	-1.062936
N	0.973252	0.888875	-1.527716
N	0.478337	-3.439123	-0.021765
N	2.310918	-1.328129	-0.273355
N	0.634354	-3.325492	2.112533
N	-0.239300	-4.428762	0.495446
N	-0.134466	-4.349556	1.761933
C	-4.430611	2.235536	0.150603
C	-5.329700	1.311202	-0.662364
C	-4.648865	1.995729	1.639170
C	-4.672293	3.701992	-0.184848
C	-2.437966	1.933125	-1.219271
C	-0.165524	1.349643	-2.030738
C	1.992169	0.644964	-2.331900
C	1.880987	-1.572409	0.902068
C	2.128686	-0.763347	2.116012
C	3.263566	0.122287	-1.705049
C	-0.332202	1.618634	-3.389957
C	1.024857	-2.754416	0.998109
C	1.928283	0.859438	-3.700752
C	0.745609	1.363250	-4.217693
C	2.595850	-1.357816	3.284413
C	1.882121	0.608654	2.096819
C	2.826243	-0.587945	4.413440
C	2.097463	1.369706	3.233203
C	2.575633	0.775088	4.392010
C	0.531821	-3.254817	-1.453896
H	-6.368683	1.480959	-0.377628
H	-5.101612	0.264448	-0.456307
H	-5.245728	1.482637	-1.732604
H	-5.680525	2.224466	1.905384
H	-4.457206	0.956059	1.906861
H	-3.999024	2.628895	2.244221
H	-4.554502	3.909254	-1.245713
H	-3.993937	4.347372	0.375088
H	-5.690149	3.973534	0.097587
H	-0.846664	1.244419	-0.136492
H	3.652306	-0.713921	-2.297642
H	4.024880	0.905499	-1.701303
H	-1.260079	2.002382	-3.779260
H	2.773060	0.641221	-4.340810
H	0.654215	1.553183	-5.279180
H	2.772752	-2.423097	3.318032
H	1.519443	1.079228	1.192364
H	3.194381	-1.059296	5.314846
H	1.896328	2.432666	3.211665
H	2.749792	1.373000	5.276972
H	1.532487	-3.448872	-1.830518
H	-0.170792	-3.956725	-1.892300
H	0.253685	-2.237757	-1.717558

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	1.328180
O1	C11	1.452060
O2	C20	1.401690
O2	N7	1.349130
O3	C15	1.204117
N4	C16	1.384987
N4	H40	1.009089
N4	C15	1.370582
N5	C17	1.320756
N5	C16	1.327460
N6	C30	1.444932
N6	N9	1.327364
N6	C22	1.344489
N7	C18	1.275199
N8	C22	1.311702
N8	N10	1.327672
N9	N10	1.273284
C11	C13	1.523474
C11	C14	1.523624
C11	C12	1.524359
C12	H32	1.090953
C12	H33	1.087132
C12	H31	1.090586
C13	H34	1.089731
C13	H36	1.090541
C13	H35	1.090553
C14	H39	1.090658
C14	H37	1.087321
C14	H38	1.090968
C16	C21	1.395569
C17	C23	1.387024
C17	C20	1.510822
C18	C22	1.462642
C18	C19	1.479728
C19	C26	1.394112
C19	C25	1.391688
C20	H41	1.096143
C20	H42	1.092261
C21	H43	1.076929
C21	C24	1.382767
C23	C24	1.385558
C23	H44	1.082100
C24	H45	1.082212
C25	H46	1.080393
C25	C27	1.385815
C26	C28	1.384536
C26	H47	1.082134
C27	H48	1.081772
C27	C29	1.386046
C28	C29	1.387462
C28	H49	1.082037
C29	H50	1.082122
C30	H51	1.086662
C30	H52	1.085605
C30	H53	1.086871

Total SCF energy

	Value	Units
Total Energy	-1384.96936036	Eh
Nuclear Repulsion	2911.91326439	Eh
Electronic Energy	-4296.88262475	Eh
One Electron Energy	-7672.95741741	Eh
Two Electron Energy	3376.07479265	Eh
Potential Energy	-2764.26778970	Eh
Kinetic Energy	1379.29842934	Eh
Virial Ratio	2.00411146
Dispersion correction	-0.026578086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.71306	22.17472	0.46167
y	17.79058	-16.17973	1.61085
z	-2.08370	0.75663	-1.32706
μ [Debye]			5.43319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96936036	Eh
Final Single Point Energy	-1384.99593844
Nuclear Repulsion	2911.91326439	Eh
Dispersion correction	-0.026578086	Eh

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