picarbutrazox_Z_CONF129_gas

Title:	picarbutrazox_Z_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401076
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_Z_CONF129_gas
O	-3.678732	0.868822	0.760480
O	1.992170	-2.032898	-0.968287
O	-3.852762	-0.690525	2.392756
N	-2.115166	-0.654888	0.910200
N	-0.297616	-1.939168	0.516317
N	1.312346	0.002277	-3.039646
N	2.401812	-0.979463	-0.221292
N	3.427874	0.247275	-3.252645
N	1.579546	0.091798	-4.335635
N	2.839023	0.232253	-4.447775
C	-4.896187	1.592806	1.084799
C	-4.930736	2.694450	0.033664
C	-6.120718	0.697602	0.934864
C	-4.806667	2.205098	2.477744
C	-3.286716	-0.196502	1.452518
C	-1.349194	-1.742602	1.302030
C	0.544595	-2.920267	0.790880
C	2.624933	0.069232	-0.907714
C	3.023903	1.293001	-0.189280
C	1.713635	-3.131428	-0.140720
C	-1.628882	-2.551338	2.403593
C	2.468654	0.100377	-2.374247
C	0.370855	-3.770473	1.872479
C	-0.742698	-3.576850	2.673025
C	3.662526	2.342217	-0.846736
C	2.748556	1.414695	1.174889
C	4.017137	3.489253	-0.152225
C	3.103726	2.560881	1.860925
C	3.738803	3.604430	1.199705
C	-0.044278	-0.108948	-2.562067
H	-5.810544	3.319877	0.182123
H	-4.981746	2.280839	-0.974239
H	-4.050583	3.335188	0.097663
H	-6.142608	0.227120	-0.049242
H	-6.164815	-0.079628	1.693604
H	-7.021687	1.305338	1.026186
H	-4.820365	1.454104	3.263795
H	-5.658869	2.867347	2.634478
H	-3.901693	2.805216	2.583314
H	-1.736459	-0.149760	0.124945
H	2.599016	-3.417854	0.436440
H	1.491772	-3.950317	-0.829066
H	-2.493333	-2.381161	3.022364
H	1.084799	-4.555683	2.083024
H	-0.920941	-4.221576	3.523584
H	3.906981	2.259464	-1.896839
H	2.244375	0.608788	1.690377
H	4.516763	4.293845	-0.674954
H	2.878067	2.644016	2.915880
H	4.012527	4.502636	1.737333
H	-0.074234	-0.715996	-1.660291
H	-0.456415	0.879472	-2.361009
H	-0.636682	-0.588305	-3.335651

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	1.453111
O1	C15	1.329477
O2	C20	1.403288
O2	N7	1.354819
O3	C15	1.203542
N4	C15	1.369947
N4	C16	1.386855
N4	H40	1.007571
N5	C16	1.327328
N5	C17	1.321839
N6	N9	1.326272
N6	C30	1.442526
N6	C22	1.337695
N7	C18	1.273075
N8	N10	1.332406
N8	C22	1.308918
N9	N10	1.272236
C11	C13	1.524253
C11	C14	1.524208
C11	C12	1.523055
C12	H33	1.090555
C12	H31	1.089615
C12	H32	1.090662
C13	H36	1.090609
C13	H34	1.091007
C13	H35	1.087068
C14	H37	1.087224
C14	H39	1.090992
C14	H38	1.090590
C16	C21	1.394891
C17	C20	1.509676
C17	C23	1.386684
C18	C22	1.475165
C18	C19	1.474088
C19	C26	1.396991
C19	C25	1.393177
C20	H42	1.092530
C20	H41	1.095013
C21	C24	1.381879
C21	H43	1.076621
C23	H44	1.081943
C23	C24	1.385050
C24	H45	1.082078
C25	H46	1.081352
C25	C27	1.387006
C26	C28	1.382220
C26	H47	1.081394
C27	H48	1.081776
C27	C29	1.385081
C28	C29	1.389075
C28	H49	1.082018
C29	H50	1.082009
C30	H51	1.087476
C30	H53	1.085890
C30	H52	1.089612

Total SCF energy

	Value	Units
Total Energy	-1384.97018022	Eh
Nuclear Repulsion	2880.23097215	Eh
Electronic Energy	-4265.20115237	Eh
One Electron Energy	-7609.07885925	Eh
Two Electron Energy	3343.87770689	Eh
Potential Energy	-2764.26440578	Eh
Kinetic Energy	1379.29422556	Eh
Virial Ratio	2.00411512
Dispersion correction	-0.026181128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.69211	28.92510	-1.76701
y	12.42330	-12.36449	0.05880
z	14.18343	-12.34221	1.84122
μ [Debye]			6.48824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97018022	Eh
Final Single Point Energy	-1384.99636135
Nuclear Repulsion	2880.23097215	Eh
Dispersion correction	-0.026181128	Eh

Report data

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