picarbutrazox_E_CONF231_gas

Title:	picarbutrazox_E_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401536
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_CONF231_gas
O	-5.222061	2.387360	-1.166680
O	1.853265	0.426102	1.919042
O	-3.778847	2.106795	-2.889045
N	-3.139213	1.910269	-0.702911
N	-1.208969	1.498123	0.392145
N	1.205682	-3.496357	0.705250
N	1.610486	-0.872161	1.634089
N	3.265668	-3.943153	1.099253
N	1.394421	-4.789645	0.481489
N	2.621726	-5.039112	0.717897
C	-6.393802	2.688781	-1.967476
C	-6.185893	3.960905	-2.780838
C	-6.767401	1.504888	-2.851549
C	-7.474453	2.915212	-0.917203
C	-4.035796	2.135393	-1.712978
C	-1.781232	1.646022	-0.794612
C	0.091455	1.258341	0.463424
C	2.653173	-1.583739	1.448469
C	4.059379	-1.139094	1.535995
C	0.640756	1.146776	1.861379
C	-1.071027	1.537447	-1.991730
C	2.381253	-2.974863	1.095544
C	0.895899	1.147653	-0.660469
C	0.284254	1.286236	-1.897450
C	4.522414	-0.435299	2.645008
C	4.936622	-1.419267	0.491523
C	5.840758	-0.015716	2.702970
C	6.249290	-0.981688	0.544367
C	6.704411	-0.280507	1.650567
C	-0.096196	-2.903241	0.497454
H	-7.132432	4.253743	-3.236890
H	-5.458049	3.831654	-3.577970
H	-5.862312	4.783991	-2.141989
H	-6.855974	0.590471	-2.262649
H	-7.738510	1.692437	-3.311890
H	-6.047122	1.337636	-3.648787
H	-7.217435	3.742634	-0.255010
H	-7.628524	2.024277	-0.307468
H	-8.420226	3.156325	-1.401783
H	-3.477563	1.963046	0.245739
H	0.880152	2.138677	2.250779
H	-0.115083	0.702270	2.514571
H	-1.556008	1.647373	-2.946921
H	1.958169	0.966475	-0.579215
H	0.870561	1.201599	-2.803139
H	3.859734	-0.227107	3.473178
H	4.596355	-1.984181	-0.365465
H	6.194019	0.520336	3.573665
H	6.919904	-1.199319	-0.275850
H	7.732764	0.052960	1.695786
H	-0.723975	-3.663179	0.042582
H	-0.528660	-2.580536	1.440259
H	-0.021590	-2.041694	-0.161085

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	1.330095
O1	C11	1.450898
O2	C20	1.411692
O2	N7	1.351158
O3	C15	1.204149
N4	H40	1.008565
N4	C16	1.386488
N4	C15	1.369225
N5	C16	1.325802
N5	C17	1.324265
N6	N9	1.326003
N6	C22	1.343969
N6	C30	1.445632
N7	C18	1.275929
N8	N10	1.327110
N8	C22	1.311407
N9	N10	1.274520
C11	C12	1.524166
C11	C14	1.523861
C11	C13	1.524062
C12	H33	1.091010
C12	H31	1.090722
C12	H32	1.087144
C13	H36	1.087365
C13	H35	1.090936
C13	H34	1.091241
C14	H37	1.090498
C14	H39	1.089697
C14	H38	1.090541
C16	C21	1.396163
C17	C20	1.506140
C17	C23	1.386549
C18	C22	1.460727
C18	C19	1.477425
C19	C25	1.392709
C19	C26	1.392470
C20	H41	1.092159
C20	H42	1.093407
C21	H43	1.076884
C21	C24	1.381587
C23	H44	1.080669
C23	C24	1.386880
C24	H45	1.082216
C25	H46	1.080904
C25	C27	1.384717
C26	C28	1.384690
C26	H47	1.081359
C27	C29	1.386926
C27	H48	1.081783
C28	C29	1.386531
C28	H49	1.081592
C29	H50	1.082014
C30	H53	1.086970
C30	H52	1.086299
C30	H51	1.085597

Total SCF energy

	Value	Units
Total Energy	-1384.97252100	Eh
Nuclear Repulsion	2765.36284461	Eh
Electronic Energy	-4150.33536561	Eh
One Electron Energy	-7379.53532609	Eh
Two Electron Energy	3229.19996048	Eh
Potential Energy	-2764.27039864	Eh
Kinetic Energy	1379.29787764	Eh
Virial Ratio	2.00411415
Dispersion correction	-0.025379277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.40316	32.03023	-1.37293
y	20.98279	-18.69271	2.29008
z	-11.65386	11.70983	0.05597
μ [Debye]			6.78834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.972521	Eh
Final Single Point Energy	-1384.99790028
Nuclear Repulsion	2765.36284461	Eh
Dispersion correction	-0.025379277	Eh

Report data

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