picarbutrazox_E_CONF106_gas

Title:	picarbutrazox_E_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401578
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_CONF106_gas
O	-4.401004	1.363310	-1.693495
O	2.598567	1.119815	0.942437
O	-3.138684	1.003221	-3.539175
N	-2.235737	1.626110	-1.534463
N	-0.152247	1.933953	-0.721584
N	-0.176530	-1.593230	2.404497
N	1.683415	0.233985	1.380491
N	1.386300	-3.026866	2.718600
N	-0.725919	-2.700165	2.887222
N	0.213893	-3.540510	3.069310
C	-5.685672	1.047029	-2.291958
C	-6.658812	1.254456	-1.137896
C	-6.010419	2.010632	-3.427390
C	-5.726914	-0.405118	-2.752817
C	-3.263609	1.297446	-2.378505
C	-0.873853	1.643004	-1.796234
C	1.169067	1.975147	-0.816305
C	2.155423	-0.870891	1.808047
C	3.575787	-1.280110	1.837195
C	1.930575	2.271473	0.447078
C	-0.299998	1.379988	-3.041586
C	1.147073	-1.806137	2.301899
C	1.838447	1.723894	-2.004088
C	1.078399	1.425540	-3.124032
C	4.358640	-1.206562	0.687813
C	4.142217	-1.749068	3.018926
C	5.687314	-1.594808	0.723337
C	5.476206	-2.119772	3.055111
C	6.251209	-2.044297	1.908087
C	-1.003439	-0.445666	2.108241
H	-7.675928	1.042694	-1.466722
H	-6.632332	2.282270	-0.774495
H	-6.433179	0.589965	-0.303084
H	-5.363760	1.869534	-4.289821
H	-7.039320	1.849360	-3.751261
H	-5.930121	3.046969	-3.095989
H	-5.073653	-0.591010	-3.601735
H	-6.744501	-0.657221	-3.053518
H	-5.448259	-1.081240	-1.943197
H	-2.466975	1.858791	-0.580848
H	2.727900	2.993025	0.264309
H	1.251626	2.676885	1.200754
H	-0.904423	1.149153	-3.902498
H	2.918288	1.764287	-2.051454
H	1.559404	1.227764	-4.072890
H	3.927338	-0.862411	-0.242226
H	3.540735	-1.830342	3.913546
H	6.284010	-1.545836	-0.177752
H	5.906866	-2.478404	3.980316
H	7.290821	-2.342975	1.935089
H	-0.926662	-0.170281	1.060502
H	-2.024689	-0.721915	2.352502
H	-0.698743	0.409147	2.706347

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	C15	1.329377
O1	C11	1.452089
O2	C20	1.420532
O2	N7	1.346881
O3	C15	1.203881
N4	C16	1.386917
N4	H40	1.008461
N4	C15	1.370017
N5	C17	1.325345
N5	C16	1.326740
N6	C22	1.344537
N6	N9	1.326709
N6	C30	1.445147
N7	C18	1.275283
N8	C22	1.311887
N8	N10	1.327165
N9	N10	1.273806
C11	C14	1.524081
C11	C13	1.524204
C11	C12	1.523774
C12	H32	1.090488
C12	H31	1.089722
C12	H33	1.090582
C13	H34	1.087136
C13	H36	1.090994
C13	H35	1.090660
C14	H39	1.090997
C14	H38	1.090624
C14	H37	1.087183
C16	C21	1.396205
C17	C23	1.386372
C17	C20	1.504606
C18	C22	1.461282
C18	C19	1.478426
C19	C25	1.392604
C19	C26	1.391852
C20	H41	1.090765
C20	H42	1.092409
C21	H43	1.076933
C21	C24	1.381612
C23	H44	1.081634
C23	C24	1.385988
C24	H45	1.082041
C25	C27	1.384692
C25	H46	1.081404
C26	C28	1.385012
C26	H47	1.081079
C27	C29	1.386957
C27	H48	1.081853
C28	H49	1.081707
C28	C29	1.386359
C29	H50	1.082003
C30	H51	1.086043
C30	H52	1.085785
C30	H53	1.086865

Total SCF energy

	Value	Units
Total Energy	-1384.97031828	Eh
Nuclear Repulsion	2820.72191529	Eh
Electronic Energy	-4205.69223357	Eh
One Electron Energy	-7490.43459678	Eh
Two Electron Energy	3284.74236322	Eh
Potential Energy	-2764.27035616	Eh
Kinetic Energy	1379.30003788	Eh
Virial Ratio	2.00411098
Dispersion correction	-0.025647704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.52393	26.28561	-0.23832
y	9.97752	-7.83585	2.14167
z	-14.90358	13.99411	-0.90947
μ [Debye]			5.94513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97031828	Eh
Final Single Point Energy	-1384.99596598
Nuclear Repulsion	2820.72191529	Eh
Dispersion correction	-0.025647704	Eh

Report data

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