picarbutrazox_E_CONF222_gas

Title:	picarbutrazox_E_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401540
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_CONF222_gas
O	-5.055389	2.480044	-1.520964
O	2.117466	0.722181	1.409429
O	-3.831556	1.617982	-3.220277
N	-2.953805	2.007727	-1.145720
N	-0.952261	1.709689	-0.147292
N	0.976121	-3.264166	1.173431
N	1.707302	-0.563499	1.400666
N	2.892792	-3.851818	1.932617
N	0.984961	-4.586023	1.287781
N	2.127196	-4.919079	1.742708
C	-6.310973	2.581302	-2.241949
C	-6.185339	3.536246	-3.423040
C	-6.801307	1.205019	-2.676214
C	-7.255978	3.164061	-1.198434
C	-3.951064	1.998972	-2.084449
C	-1.634022	1.605317	-1.280102
C	0.328944	1.377842	-0.121515
C	2.625299	-1.421930	1.617665
C	4.055204	-1.142699	1.874603
C	1.002759	1.566637	1.212517
C	-1.060433	1.134962	-2.462477
C	2.174271	-2.812224	1.582146
C	1.003516	0.919830	-1.243083
C	0.279169	0.797872	-2.419102
C	4.796726	-0.374441	0.981178
C	4.673449	-1.650678	3.013393
C	6.136136	-0.119533	1.222495
C	6.009499	-1.380141	3.259756
C	6.744058	-0.616886	2.365459
C	-0.193534	-2.589589	0.656720
H	-7.175047	3.716925	-3.844593
H	-5.553966	3.139006	-4.213869
H	-5.783229	4.499709	-3.106169
H	-6.833665	0.516769	-1.830112
H	-7.816477	1.292142	-3.065594
H	-6.181589	0.769728	-3.456204
H	-6.913627	4.140044	-0.852825
H	-7.345697	2.506903	-0.332752
H	-8.250137	3.290699	-1.626207
H	-3.183033	2.335956	-0.219904
H	1.402542	2.579840	1.292695
H	0.263250	1.435256	2.007333
H	-1.633486	1.042202	-3.369560
H	2.052970	0.665427	-1.206098
H	0.762761	0.436521	-3.317353
H	4.335132	0.014038	0.083820
H	4.114651	-2.264118	3.705527
H	6.705590	0.469486	0.516105
H	6.479098	-1.776581	4.149753
H	7.789847	-0.414513	2.555351
H	-0.648756	-1.965334	1.420751
H	0.069470	-1.959920	-0.189329
H	-0.892160	-3.359185	0.343138

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	1.329842
O1	C11	1.451401
O2	C20	1.412251
O2	N7	1.349550
O3	C15	1.203969
N4	C15	1.369604
N4	H40	1.008670
N4	C16	1.386297
N5	C16	1.326254
N5	C17	1.323735
N6	N9	1.326823
N6	C22	1.344196
N6	C30	1.445731
N7	C18	1.275426
N8	N10	1.327120
N8	C22	1.311434
N9	N10	1.273808
C11	C12	1.524033
C11	C14	1.523669
C11	C13	1.524194
C12	H33	1.091036
C12	H32	1.087126
C12	H31	1.090813
C13	H34	1.091157
C13	H35	1.090769
C13	H36	1.087158
C14	H37	1.090501
C14	H38	1.090556
C14	H39	1.089669
C16	C21	1.395797
C17	C23	1.386628
C17	C20	1.506423
C18	C19	1.479397
C18	C22	1.462055
C19	C26	1.391802
C19	C25	1.392222
C20	H42	1.093557
C20	H41	1.092170
C21	H43	1.076937
C21	C24	1.382044
C23	H44	1.080483
C23	C24	1.386569
C24	H45	1.082262
C25	C27	1.384641
C25	H46	1.081312
C26	C28	1.385249
C26	H47	1.080562
C27	H48	1.081762
C27	C29	1.386829
C28	C29	1.386327
C28	H49	1.081565
C29	H50	1.081984
C30	H51	1.086584
C30	H52	1.086947
C30	H53	1.085675

Total SCF energy

	Value	Units
Total Energy	-1384.97144243	Eh
Nuclear Repulsion	2761.95083887	Eh
Electronic Energy	-4146.92228130	Eh
One Electron Energy	-7372.66887616	Eh
Two Electron Energy	3225.74659486	Eh
Potential Energy	-2764.26621992	Eh
Kinetic Energy	1379.29477749	Eh
Virial Ratio	2.00411563
Dispersion correction	-0.025473854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.27100	31.13899	-1.13202
y	19.63323	-17.29106	2.34217
z	-13.83486	13.41500	-0.41986
μ [Debye]			6.69778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97144243	Eh
Final Single Point Energy	-1384.99691628
Nuclear Repulsion	2761.95083887	Eh
Dispersion correction	-0.025473854	Eh

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