picarbutrazox_E_CONF344_gas

Title:	picarbutrazox_E_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/277578
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

53
picarbutrazox_E_CONF344_gas
O	-4.415861	0.265207	-0.899359
O	2.059520	-1.817628	-0.586560
O	-3.570294	1.849366	-2.278263
N	-2.328891	0.082759	-1.529188
N	-0.228802	-0.674017	-1.857537
N	3.395739	1.791283	0.980371
N	2.532580	-0.649981	-0.108452
N	3.375639	0.931665	2.943483
N	3.839283	2.705717	1.833515
N	3.824508	2.179577	2.992992
C	-5.746915	0.832345	-0.775307
C	-5.691297	2.198057	-0.101163
C	-6.442557	0.895190	-2.130096
C	-6.459500	-0.166445	0.128301
C	-3.466577	0.839974	-1.630283
C	-1.109990	0.265913	-2.161578
C	0.980834	-0.630853	-2.398073
C	2.585636	-0.579670	1.163912
C	2.150687	-1.621552	2.119318
C	1.926593	-1.727625	-1.989635
C	-0.820733	1.317717	-3.038358
C	3.108823	0.681709	1.683724
C	1.368896	0.361549	-3.281033
C	0.439989	1.344052	-3.598190
C	3.013535	-2.072134	3.113604
C	0.866777	-2.155557	2.031306
C	2.600559	-3.051592	4.002154
C	0.452557	-3.120862	2.933633
C	1.319757	-3.574872	3.916852
C	3.281688	2.107777	-0.424295
H	-6.706141	2.534995	0.113097
H	-5.215712	2.950643	-0.725471
H	-5.157372	2.143779	0.848669
H	-6.419543	-0.076275	-2.625981
H	-7.489566	1.162478	-1.983117
H	-5.999239	1.634633	-2.791916
H	-5.963520	-0.251636	1.095742
H	-6.496754	-1.157258	-0.325870
H	-7.484361	0.158522	0.305561
H	-2.362034	-0.740916	-0.947973
H	1.536789	-2.699805	-2.294696
H	2.903700	-1.586153	-2.462984
H	-1.551749	2.074252	-3.268781
H	2.366029	0.372814	-3.699576
H	0.701080	2.141123	-4.282048
H	4.006040	-1.653324	3.200744
H	0.188730	-1.812025	1.261034
H	3.280354	-3.398350	4.768925
H	-0.549529	-3.523404	2.866205
H	0.995981	-4.332814	4.617991
H	2.266955	1.940296	-0.775637
H	3.545384	3.154696	-0.536716
H	3.955126	1.490674	-1.013034

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	1.452150
O1	C15	1.328814
O2	C20	1.412229
O2	N7	1.347506
O3	C15	1.203955
N4	C16	1.385345
N4	C15	1.370374
N4	H40	1.008638
N5	C17	1.325617
N5	C16	1.323783
N6	C30	1.444390
N6	C22	1.344686
N6	N9	1.326942
N7	C18	1.275409
N8	N10	1.327109
N8	C22	1.311740
N9	N10	1.273353
C11	C13	1.524244
C11	C12	1.524051
C11	C14	1.523767
C12	H33	1.090964
C12	H31	1.090570
C12	H32	1.087349
C13	H34	1.090952
C13	H35	1.090538
C13	H36	1.086882
C14	H38	1.090582
C14	H37	1.090503
C14	H39	1.089663
C16	C21	1.399537
C17	C20	1.504723
C17	C23	1.383861
C18	C19	1.479020
C18	C22	1.461166
C19	C26	1.393317
C19	C25	1.391451
C20	H42	1.094903
C20	H41	1.090937
C21	C24	1.379683
C21	H43	1.076951
C23	C24	1.388801
C23	H44	1.081471
C24	H45	1.082198
C25	C27	1.385427
C25	H46	1.080769
C26	C28	1.384769
C26	H47	1.082165
C27	C29	1.386201
C27	H48	1.081804
C28	C29	1.387401
C28	H49	1.082018
C29	H50	1.082083
C30	H51	1.086818
C30	H53	1.086715
C30	H52	1.085455

Total SCF energy

	Value	Units
Total Energy	-1384.97035975	Eh
Nuclear Repulsion	2842.62103005	Eh
Electronic Energy	-4227.59138980	Eh
One Electron Energy	-7534.25836175	Eh
Two Electron Energy	3306.66697195	Eh
Potential Energy	-2764.27553956	Eh
Kinetic Energy	1379.30517981	Eh
Virial Ratio	2.00410727
Dispersion correction	-0.025895604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.62985	32.30943	-1.32042
y	0.52876	-1.57576	-1.04700
z	-8.11748	6.25994	-1.85754
μ [Debye]			6.37489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97035975	Eh
Nuclear Repulsion	2842.62103005	Eh
Dispersion correction	-0.025895604	Eh

Report data

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