picarbutrazox_E_CONF430_gas

Title:	picarbutrazox_E_CONF430_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401453
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_CONF430_gas
O	-4.787220	0.502120	-1.213669
O	1.772444	-1.828221	-0.488144
O	-3.707371	2.225953	-2.206702
N	-2.645457	0.293014	-1.608496
N	-0.560016	-0.540117	-1.821147
N	3.929710	1.408604	1.011406
N	2.538534	-0.808117	-0.055128
N	4.083371	0.392937	2.892597
N	4.668151	2.156241	1.821503
N	4.747608	1.541341	2.934200
C	-6.101914	1.116928	-1.183821
C	-6.601579	1.407042	-2.594370
C	-6.967480	0.041610	-0.538863
C	-6.093625	2.369857	-0.316072
C	-3.728585	1.122942	-1.723626
C	-1.351436	0.493055	-2.062569
C	0.705738	-0.495316	-2.212021
C	2.760518	-0.810337	1.202086
C	2.298548	-1.816316	2.182393
C	1.542140	-1.699806	-1.880130
C	-0.910094	1.646087	-2.721617
C	3.569622	0.304753	1.688562
C	1.241194	0.592130	-2.880585
C	0.406487	1.672872	-3.132961
C	2.525973	-3.173760	1.971674
C	1.635451	-1.408580	3.336227
C	2.095721	-4.105660	2.901154
C	1.189597	-2.344272	4.254646
C	1.420796	-3.694405	4.040832
C	3.654822	1.853531	-0.334049
H	-6.548091	0.514773	-3.219874
H	-6.044333	2.205421	-3.077767
H	-7.648003	1.711029	-2.547343
H	-6.616695	-0.202895	0.464244
H	-7.995930	0.392476	-0.456898
H	-6.972657	-0.873484	-1.132123
H	-5.515558	3.177795	-0.757752
H	-5.692906	2.155017	0.675616
H	-7.117059	2.723894	-0.186304
H	-2.783084	-0.605236	-1.170086
H	1.011743	-2.610991	-2.156505
H	2.492403	-1.671186	-2.421862
H	-1.572014	2.475256	-2.906800
H	2.276894	0.593897	-3.191510
H	0.782582	2.544139	-3.653232
H	3.054591	-3.506717	1.089414
H	1.468605	-0.356466	3.522156
H	2.288636	-5.157011	2.734274
H	0.670823	-2.015207	5.144924
H	1.082282	-4.424315	4.764270
H	4.143338	1.207770	-1.059211
H	2.585937	1.845056	-0.529959
H	4.040413	2.864602	-0.421587

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	1.328979
O1	C11	1.451654
O2	N7	1.347223
O2	C20	1.416741
O3	C15	1.204345
N4	C15	1.369380
N4	C16	1.385889
N4	H40	1.008959
N5	C16	1.323660
N5	C17	1.325490
N6	C22	1.344132
N6	N9	1.326843
N6	C30	1.443528
N7	C18	1.276663
N8	N10	1.327318
N8	C22	1.312027
N9	N10	1.273778
C11	C13	1.523642
C11	C14	1.524102
C11	C12	1.524296
C12	H33	1.090698
C12	H32	1.087016
C12	H31	1.090990
C13	H34	1.090439
C13	H35	1.089741
C13	H36	1.090588
C14	H38	1.090952
C14	H39	1.090687
C14	H37	1.087201
C16	C21	1.399503
C17	C23	1.384280
C17	C20	1.503501
C18	C19	1.478652
C18	C22	1.461073
C19	C26	1.391862
C19	C25	1.392400
C20	H41	1.089937
C20	H42	1.094209
C21	C24	1.379604
C21	H43	1.077011
C23	H44	1.081366
C23	C24	1.388680
C24	H45	1.082236
C25	H46	1.081055
C25	C27	1.384734
C26	C28	1.384846
C26	H47	1.081365
C27	H48	1.081852
C27	C29	1.386910
C28	C29	1.386372
C28	H49	1.081668
C29	H50	1.081999
C30	H53	1.085637
C30	H51	1.086975
C30	H52	1.086723

Total SCF energy

	Value	Units
Total Energy	-1384.96995667	Eh
Nuclear Repulsion	2797.48643828	Eh
Electronic Energy	-4182.45639495	Eh
One Electron Energy	-7444.01930600	Eh
Two Electron Energy	3261.56291105	Eh
Potential Energy	-2764.27094800	Eh
Kinetic Energy	1379.30099133	Eh
Virial Ratio	2.00411003
Dispersion correction	-0.025166077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.63821	34.82429	-1.81392
y	3.02871	-3.81365	-0.78495
z	-9.83942	8.07655	-1.76287
μ [Debye]			6.73176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96995667	Eh
Final Single Point Energy	-1384.99512274
Nuclear Repulsion	2797.48643828	Eh
Dispersion correction	-0.025166077	Eh

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