picarbutrazox_E_CONF321_gas

Title:	picarbutrazox_E_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401492
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_CONF321_gas
O	-4.616274	2.904639	-2.587723
O	2.481005	0.474590	0.166588
O	-4.929150	2.135696	-0.480320
N	-2.876057	2.172464	-1.483237
N	-0.770966	1.615902	-0.891335
N	1.817148	-3.623999	-0.186542
N	2.299053	-0.847333	-0.042043
N	3.580315	-3.978870	0.980696
N	2.006482	-4.935039	-0.117914
N	3.055179	-5.129500	0.579185
C	-6.001476	3.238976	-2.860922
C	-5.945450	3.791568	-4.279717
C	-6.877983	1.992728	-2.822285
C	-6.504596	4.313798	-1.904151
C	-4.227345	2.384406	-1.426497
C	-2.036565	1.665201	-0.502988
C	0.152085	1.167597	-0.053119
C	3.017155	-1.600459	0.697658
C	4.005360	-1.164387	1.706805
C	1.555476	1.215043	-0.596406
C	-2.452977	1.242427	0.761407
C	2.809259	-3.032493	0.500416
C	-0.146107	0.734209	1.228536
C	-1.477055	0.775762	1.619920
C	3.946729	-1.676373	3.000045
C	4.996159	-0.240596	1.383993
C	4.849561	-1.252879	3.961235
C	5.908493	0.166903	2.342476
C	5.832213	-0.331063	3.634662
C	0.689125	-3.090744	-0.915412
H	-5.305611	4.672723	-4.338355
H	-6.944043	4.081695	-4.605190
H	-5.568154	3.047259	-4.981652
H	-7.876530	2.244031	-3.181744
H	-6.480485	1.214711	-3.475611
H	-6.977603	1.587042	-1.818484
H	-6.612440	3.947457	-0.886284
H	-7.481888	4.663380	-2.239309
H	-5.834552	5.174750	-1.896445
H	-2.395897	2.425962	-2.333149
H	1.555158	0.889309	-1.640236
H	1.921898	2.243524	-0.569674
H	-3.487841	1.282096	1.056625
H	0.623337	0.389733	1.903956
H	-1.758794	0.444595	2.610979
H	3.197240	-2.411779	3.258713
H	5.068631	0.151772	0.379375
H	4.790817	-1.653249	4.964339
H	6.680534	0.877182	2.078561
H	6.542332	-0.006509	4.383856
H	0.062378	-3.932014	-1.194105
H	0.126117	-2.398245	-0.295460
H	1.020273	-2.565027	-1.806911

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	1.450932
O1	C15	1.330546
O2	N7	1.350598
O2	C20	1.409622
O3	C15	1.204009
N4	C16	1.386705
N4	H40	1.008546
N4	C15	1.368984
N5	C16	1.324758
N5	C17	1.324993
N6	N9	1.326417
N6	C30	1.445008
N6	C22	1.343903
N7	C18	1.276725
N8	C22	1.311802
N8	N10	1.327000
N9	N10	1.274177
C11	C12	1.523639
C11	C14	1.524396
C11	C13	1.524103
C12	H33	1.090441
C12	H32	1.089630
C12	H31	1.090535
C13	H34	1.090624
C13	H36	1.087254
C13	H35	1.090940
C14	H39	1.090989
C14	H38	1.090705
C14	H37	1.087147
C16	C21	1.396722
C17	C20	1.505629
C17	C23	1.385418
C18	C19	1.478203
C18	C22	1.460427
C19	C25	1.392134
C19	C26	1.392580
C20	H42	1.092132
C20	H41	1.093473
C21	H43	1.076880
C21	C24	1.381030
C23	C24	1.387923
C23	H44	1.080231
C24	H45	1.082241
C25	H46	1.081418
C25	C27	1.385041
C26	C28	1.384593
C26	H47	1.080954
C27	H48	1.081649
C27	C29	1.386362
C28	H49	1.081755
C28	C29	1.386915
C29	H50	1.082079
C30	H52	1.086680
C30	H53	1.086650
C30	H51	1.085457

Total SCF energy

	Value	Units
Total Energy	-1384.97281886	Eh
Nuclear Repulsion	2743.35488984	Eh
Electronic Energy	-4128.32770870	Eh
One Electron Energy	-7335.53258575	Eh
Two Electron Energy	3207.20487705	Eh
Potential Energy	-2764.26697577	Eh
Kinetic Energy	1379.29415691	Eh
Virial Ratio	2.00411708
Dispersion correction	-0.024856581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24515	32.05226	-1.19288
y	23.03439	-20.74966	2.28473
z	-13.15441	12.44792	-0.70649
μ [Debye]			6.79287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97281886	Eh
Final Single Point Energy	-1384.99767544
Nuclear Repulsion	2743.35488984	Eh
Dispersion correction	-0.024856581	Eh

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