picarbutrazox_E_CONF432_gas

Title:	picarbutrazox_E_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401451
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_CONF432_gas
O	-3.599933	3.025219	-0.757801
O	2.679942	0.186737	-0.236730
O	-3.859460	1.425813	-2.338706
N	-1.837090	1.889120	-1.380099
N	0.276469	1.137520	-1.615488
N	1.605663	-3.802572	0.314132
N	2.405933	-1.125625	-0.101540
N	2.109787	-3.621380	2.389370
N	1.436894	-4.989517	0.881653
N	1.737978	-4.864743	2.113402
C	-4.979098	3.475929	-0.733347
C	-5.906174	2.359566	-0.268847
C	-4.951065	4.595626	0.299262
C	-5.396621	4.032587	-2.089553
C	-3.183197	2.057648	-1.568224
C	-0.972777	1.028836	-2.038423
C	1.217560	0.380100	-2.160773
C	2.354237	-1.535814	1.105708
C	2.594051	-0.734888	2.324822
C	2.604517	0.549361	-1.603208
C	-1.352497	0.143479	-3.053621
C	2.030514	-2.951616	1.263765
C	0.951726	-0.523202	-3.175534
C	-0.359584	-0.628614	-3.620799
C	3.756883	0.017183	2.466308
C	1.652642	-0.733863	3.349514
C	3.973397	0.756585	3.616876
C	1.863326	0.021328	4.490871
C	3.024828	0.765626	4.628486
C	1.333187	-3.626463	-1.092824
H	-5.985430	1.555715	-0.996836
H	-6.905701	2.765506	-0.108446
H	-5.566736	1.940091	0.679236
H	-4.631037	4.228738	1.275056
H	-4.275965	5.397006	-0.003188
H	-5.947056	5.022959	0.412161
H	-4.693938	4.793142	-2.433483
H	-6.373121	4.509137	-1.995213
H	-5.474778	3.261034	-2.851395
H	-1.380805	2.467579	-0.690682
H	3.328875	-0.022067	-2.192198
H	2.893091	1.600478	-1.625676
H	-2.375327	0.071668	-3.383124
H	1.741655	-1.127747	-3.599970
H	-0.612872	-1.320879	-4.413136
H	4.504506	0.014550	1.685309
H	0.753401	-1.327560	3.259382
H	4.885784	1.328149	3.722504
H	1.122620	0.018054	5.279163
H	3.193600	1.346958	5.525326
H	2.250439	-3.422321	-1.639216
H	0.889080	-4.550335	-1.450353
H	0.647381	-2.798441	-1.250875

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	1.451149
O1	C15	1.329153
O2	C20	1.415785
O2	N7	1.347461
O3	C15	1.204238
N4	C15	1.369597
N4	C16	1.385827
N4	H40	1.009013
N5	C16	1.323368
N5	C17	1.325395
N6	N9	1.326424
N6	C30	1.443878
N6	C22	1.344034
N7	C18	1.276078
N8	C22	1.312195
N8	N10	1.326783
N9	N10	1.274137
C11	C12	1.523646
C11	C14	1.524299
C11	C13	1.523413
C12	H32	1.090674
C12	H33	1.090889
C12	H31	1.087394
C13	H35	1.090617
C13	H34	1.090504
C13	H36	1.089659
C14	H38	1.090666
C14	H39	1.087109
C14	H37	1.091098
C16	C21	1.399525
C17	C20	1.504386
C17	C23	1.384327
C18	C19	1.478253
C18	C22	1.460915
C19	C26	1.391490
C19	C25	1.392051
C20	H41	1.094593
C20	H42	1.090242
C21	H43	1.076991
C21	C24	1.379744
C23	H44	1.081484
C23	C24	1.388851
C24	H45	1.082212
C25	C27	1.384702
C25	H46	1.081160
C26	C28	1.384701
C26	H47	1.081311
C27	C29	1.386802
C27	H48	1.081801
C28	C29	1.386364
C28	H49	1.081693
C29	H50	1.082013
C30	H52	1.085632
C30	H51	1.087000
C30	H53	1.086706

Total SCF energy

	Value	Units
Total Energy	-1384.96986345	Eh
Nuclear Repulsion	2814.46904396	Eh
Electronic Energy	-4199.43890740	Eh
One Electron Energy	-7478.01438646	Eh
Two Electron Energy	3278.57547906	Eh
Potential Energy	-2764.27264865	Eh
Kinetic Energy	1379.30278520	Eh
Virial Ratio	2.00410865
Dispersion correction	-0.025335122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.66427	26.24746	-0.41682
y	24.23505	-22.07954	2.15550
z	-6.51465	5.11289	-1.40176
μ [Debye]			6.62082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96986345	Eh
Final Single Point Energy	-1384.99519857
Nuclear Repulsion	2814.46904396	Eh
Dispersion correction	-0.025335122	Eh

Report data

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