picarbutrazox_E_CONF436_gas

Title:	picarbutrazox_E_CONF436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401449
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_CONF436_gas
O	-5.103005	2.128656	-0.541796
O	0.774402	-2.027276	0.807387
O	-3.815059	2.517984	-2.362702
N	-3.326408	0.887709	-0.838242
N	-1.748809	-0.710978	-0.624895
N	4.580105	-1.897844	-0.904786
N	1.963923	-1.922366	0.185163
N	5.248101	-0.729037	0.761992
N	5.855920	-1.589516	-1.104979
N	6.237091	-0.897549	-0.106582
C	-6.074269	3.178747	-0.785264
C	-5.411552	4.551279	-0.752693
C	-6.817640	2.938792	-2.093766
C	-7.032727	3.033323	0.390387
C	-4.069052	1.917350	-1.350530
C	-2.196725	0.287433	-1.372667
C	-0.685650	-1.397006	-1.021719
C	2.892581	-1.420537	0.904131
C	2.762122	-0.906313	2.284472
C	-0.218335	-2.487758	-0.098163
C	-1.584263	0.667805	-2.570021
C	4.205766	-1.352835	0.266192
C	-0.018908	-1.115867	-2.203598
C	-0.482113	-0.059652	-2.973614
C	1.762754	0.007094	2.611706
C	3.650619	-1.326822	3.269856
C	1.659670	0.492345	3.904444
C	3.533627	-0.852324	4.565550
C	2.540767	0.060726	4.884940
C	3.870208	-2.684633	-1.883653
H	-4.751517	4.714171	-1.601052
H	-4.839544	4.687725	0.166179
H	-6.181844	5.322828	-0.776030
H	-7.643177	3.647056	-2.173558
H	-6.179646	3.070990	-2.963972
H	-7.243875	1.934964	-2.122372
H	-7.503575	2.049781	0.399529
H	-7.821821	3.781597	0.321017
H	-6.519592	3.175262	1.342128
H	-3.634641	0.467831	0.025534
H	-1.045946	-2.813085	0.530107
H	0.160612	-3.345639	-0.660656
H	-1.959045	1.489223	-3.157096
H	0.835054	-1.702945	-2.508564
H	0.014245	0.199472	-3.899590
H	1.071451	0.352541	1.855647
H	4.441337	-2.022699	3.026494
H	0.887863	1.210822	4.145926
H	4.228387	-1.188881	5.323202
H	2.456808	0.439751	5.894957
H	4.600530	-3.028081	-2.609658
H	3.386662	-3.536145	-1.413630
H	3.113543	-2.084588	-2.382218

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	1.450973
O1	C15	1.329571
O2	N7	1.346525
O2	C20	1.420419
O3	C15	1.204062
N4	H40	1.008669
N4	C15	1.368985
N4	C16	1.386407
N5	C17	1.326051
N5	C16	1.325374
N6	C22	1.344751
N6	C30	1.442627
N6	N9	1.327723
N7	C18	1.277166
N8	N10	1.326996
N8	C22	1.312023
N9	N10	1.273148
C11	C13	1.523928
C11	C12	1.524500
C11	C14	1.523793
C12	H33	1.090496
C12	H32	1.090934
C12	H31	1.087149
C13	H35	1.087093
C13	H34	1.090649
C13	H36	1.090947
C14	H39	1.090534
C14	H38	1.089677
C14	H37	1.090475
C16	C21	1.397658
C17	C23	1.385793
C17	C20	1.503688
C18	C22	1.461508
C18	C19	1.478779
C19	C26	1.391846
C19	C25	1.392886
C20	H41	1.088807
C20	H42	1.093599
C21	H43	1.076962
C21	C24	1.380875
C23	H44	1.080239
C23	C24	1.386749
C24	H45	1.082104
C25	C27	1.384654
C25	H46	1.081138
C26	C28	1.384795
C26	H47	1.081067
C27	C29	1.387083
C27	H48	1.081762
C28	C29	1.386161
C28	H49	1.081665
C29	H50	1.082055
C30	H51	1.085546
C30	H53	1.086813
C30	H52	1.086191

Total SCF energy

	Value	Units
Total Energy	-1384.96908868	Eh
Nuclear Repulsion	2762.83380824	Eh
Electronic Energy	-4147.80289692	Eh
One Electron Energy	-7374.61749551	Eh
Two Electron Energy	3226.81459859	Eh
Potential Energy	-2764.27218509	Eh
Kinetic Energy	1379.30309641	Eh
Virial Ratio	2.00410787
Dispersion correction	-0.024831776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.66846	35.09128	-2.57719
y	15.50814	-16.07994	-0.57180
z	-2.98205	2.82905	-0.15300
μ [Debye]			6.72125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96908868	Eh
Final Single Point Energy	-1384.99392046
Nuclear Repulsion	2762.83380824	Eh
Dispersion correction	-0.024831776	Eh

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