picarbutrazox_E_CONF47_gas

Title:	picarbutrazox_E_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401434
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_CONF47_gas
O	-4.596428	1.143923	-2.993019
O	2.759129	-0.411349	-0.636001
O	-4.108759	2.560953	-1.296821
N	-2.546830	1.174296	-2.222851
N	-0.367078	0.714680	-1.842764
N	0.459539	-2.354376	2.216911
N	2.031831	-1.153340	0.227211
N	2.240917	-2.896950	3.281281
N	0.108561	-3.125656	3.237084
N	1.176050	-3.438708	3.859433
C	-5.999670	1.498374	-3.115779
C	-6.158890	2.960340	-3.516174
C	-6.481687	0.594007	-4.243705
C	-6.759447	1.179462	-1.833201
C	-3.798953	1.714262	-2.094942
C	-1.405041	1.463433	-1.490306
C	0.793783	0.882758	-1.229497
C	2.623979	-1.460599	1.314328
C	4.009378	-1.130274	1.704673
C	1.918360	-0.002918	-1.698519
C	-1.331351	2.424959	-0.481581
C	1.796562	-2.220022	2.249433
C	0.980262	1.815526	-0.219372
C	-0.110720	2.586901	0.147237
C	5.075405	-1.369273	0.840640
C	4.259714	-0.575840	2.957365
C	6.368402	-1.058167	1.226345
C	5.551461	-0.247173	3.331744
C	6.609110	-0.490664	2.468905
C	-0.548187	-1.810375	1.333962
H	-7.206272	3.155829	-3.748831
H	-5.577236	3.187195	-4.410674
H	-5.860972	3.643333	-2.724425
H	-5.934258	0.784553	-5.167461
H	-6.363305	-0.459274	-3.987159
H	-7.538713	0.773666	-4.438443
H	-6.603532	0.142371	-1.532836
H	-7.827719	1.312359	-2.007563
H	-6.473981	1.827438	-1.008468
H	-2.410317	0.460186	-2.921802
H	1.502792	-0.863596	-2.228860
H	2.575291	0.536882	-2.383828
H	-2.187124	3.016262	-0.203247
H	1.940107	1.932550	0.264162
H	-0.013777	3.325753	0.932063
H	4.901533	-1.816966	-0.127754
H	3.444753	-0.403973	3.647250
H	7.190668	-1.261330	0.553374
H	5.732389	0.187593	4.305586
H	7.619925	-0.245171	2.766765
H	-0.441607	-0.731191	1.252923
H	-0.465441	-2.239151	0.339342
H	-1.514509	-2.053634	1.764705

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	1.329585
O1	C11	1.452513
O2	C20	1.415151
O2	N7	1.350795
O3	C15	1.204102
N4	H40	1.008524
N4	C15	1.369575
N4	C16	1.387049
N5	C16	1.327488
N5	C17	1.323611
N6	C22	1.344150
N6	N9	1.326202
N6	C30	1.446046
N7	C18	1.275488
N8	C22	1.311638
N8	N10	1.327292
N9	N10	1.274697
C11	C14	1.524458
C11	C12	1.524143
C11	C13	1.523954
C12	H33	1.087245
C12	H31	1.090575
C12	H32	1.090832
C13	H34	1.090556
C13	H36	1.089727
C13	H35	1.090519
C14	H38	1.090536
C14	H39	1.086990
C14	H37	1.090911
C16	C21	1.395524
C17	C23	1.387510
C17	C20	1.506346
C18	C22	1.461425
C18	C19	1.476758
C19	C26	1.392588
C19	C25	1.392870
C20	H42	1.092058
C20	H41	1.093035
C21	C24	1.382598
C21	H43	1.076781
C23	C24	1.385519
C23	H44	1.081112
C24	H45	1.082244
C25	C27	1.384701
C25	H46	1.080947
C26	C28	1.384483
C26	H47	1.081499
C27	H48	1.081798
C27	C29	1.387067
C28	H49	1.081723
C28	C29	1.386507
C29	H50	1.082005
C30	H52	1.086262
C30	H53	1.085584
C30	H51	1.087458

Total SCF energy

	Value	Units
Total Energy	-1384.97224376	Eh
Nuclear Repulsion	2788.38099349	Eh
Electronic Energy	-4173.35323726	Eh
One Electron Energy	-7425.59823719	Eh
Two Electron Energy	3252.24499994	Eh
Potential Energy	-2764.26235965	Eh
Kinetic Energy	1379.29011588	Eh
Virial Ratio	2.00411960
Dispersion correction	-0.025828768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.91758	29.41517	-0.50241
y	13.69367	-12.25030	1.44337
z	-19.49124	17.41648	-2.07476
μ [Debye]			6.54993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97224376	Eh
Final Single Point Energy	-1384.99807253
Nuclear Repulsion	2788.38099349	Eh
Dispersion correction	-0.025828768	Eh

Report data

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