picarbutrazox_E_CONF135_gas

Title:	picarbutrazox_E_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/277749
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

53
picarbutrazox_E_CONF135_gas
O	-3.545005	0.930542	0.795671
O	2.051814	-2.021706	-0.911603
O	-3.940911	-0.808647	2.191462
N	-2.071023	-0.679425	0.883314
N	-0.264088	-1.974507	0.494939
N	1.402758	-0.008188	-3.022615
N	2.383358	-0.951708	-0.148762
N	3.519256	0.290043	-3.132174
N	1.731084	0.082413	-4.304546
N	2.990758	0.254175	-4.354996
C	-4.735338	1.695752	1.118649
C	-5.996448	0.919040	0.759650
C	-4.726789	2.118682	2.582737
C	-4.605581	2.920269	0.221902
C	-3.268204	-0.232585	1.376443
C	-1.384737	-1.842526	1.195578
C	0.516196	-3.017857	0.709041
C	2.602796	0.101349	-0.829581
C	2.919710	1.341433	-0.098944
C	1.786826	-3.133125	-0.099067
C	-1.798359	-2.779916	2.140200
C	2.521546	0.122058	-2.301926
C	0.204890	-4.004537	1.633952
C	-0.975939	-3.872992	2.344093
C	3.628410	2.375985	-0.706363
C	2.499034	1.489884	1.224438
C	3.916070	3.533459	0.001145
C	2.786521	2.648054	1.923157
C	3.496385	3.674825	1.314012
C	0.028326	-0.151102	-2.608283
H	-5.955054	0.561479	-0.270172
H	-6.860292	1.579798	0.841601
H	-6.161879	0.069365	1.417209
H	-4.858139	1.277511	3.259081
H	-3.796802	2.629696	2.836660
H	-5.543790	2.819345	2.759226
H	-5.449702	3.590348	0.381775
H	-4.595128	2.641238	-0.832493
H	-3.692209	3.476098	0.437210
H	-1.591517	-0.088864	0.222105
H	2.630136	-3.332211	0.570825
H	1.710483	-3.976846	-0.788561
H	-2.714628	-2.656477	2.692184
H	0.867186	-4.845225	1.794010
H	-1.259794	-4.620983	3.072682
H	3.979341	2.270510	-1.723999
H	1.936751	0.695532	1.696636
H	4.474172	4.325811	-0.479548
H	2.449392	2.754163	2.945930
H	3.718725	4.581362	1.861379
H	-0.513078	-0.662179	-3.398963
H	-0.026623	-0.742457	-1.697527
H	-0.421569	0.827728	-2.444858

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	1.451466
O1	C15	1.329203
O2	C20	1.402029
O2	N7	1.355265
O3	C15	1.203594
N4	C16	1.386110
N4	C15	1.369702
N4	H40	1.007912
N5	C16	1.328220
N5	C17	1.320326
N6	C30	1.442622
N6	C22	1.337177
N6	N9	1.326406
N7	C18	1.273027
N8	N10	1.332625
N8	C22	1.308799
N9	N10	1.272331
C11	C12	1.523995
C11	C13	1.523974
C11	C14	1.523297
C12	H31	1.090916
C12	H32	1.090662
C12	H33	1.087060
C13	H35	1.091095
C13	H36	1.090673
C13	H34	1.087319
C14	H38	1.090741
C14	H39	1.090666
C14	H37	1.089544
C16	C21	1.393590
C17	C20	1.510240
C17	C23	1.387771
C18	C22	1.474731
C18	C19	1.473796
C19	C26	1.396548
C19	C25	1.393381
C20	H41	1.095245
C20	H42	1.092289
C21	C24	1.383026
C21	H43	1.076788
C23	C24	1.384183
C23	H44	1.082133
C24	H45	1.082084
C25	C27	1.386745
C25	H46	1.081601
C26	C28	1.382829
C26	H47	1.081725
C27	C29	1.385547
C27	H48	1.081834
C28	C29	1.388965
C28	H49	1.082118
C29	H50	1.082061
C30	H53	1.089597
C30	H52	1.087289
C30	H51	1.086045

Total SCF energy

	Value	Units
Total Energy	-1384.96994886	Eh
Nuclear Repulsion	2886.51645270	Eh
Electronic Energy	-4271.48640156	Eh
One Electron Energy	-7621.64574689	Eh
Two Electron Energy	3350.15934533	Eh
Potential Energy	-2764.26798766	Eh
Kinetic Energy	1379.29803880	Eh
Virial Ratio	2.00411217
Dispersion correction	-0.026295086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.26480	28.48410	-1.78070
y	12.95262	-12.90887	0.04376
z	14.11130	-12.32148	1.78981
μ [Debye]			6.41836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96994886	Eh
Nuclear Repulsion	2886.5164527	Eh
Dispersion correction	-0.026295086	Eh

Report data

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