picarbutrazox_E_CONF360_gas

Title:	picarbutrazox_E_CONF360_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401471
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_CONF360_gas
O	-4.869249	1.240424	-0.706324
O	1.238122	-2.210030	0.012219
O	-3.688872	2.258644	-2.348304
N	-2.908956	0.421422	-1.235451
N	-1.084479	-0.901376	-1.375397
N	4.606125	0.248078	-0.151182
N	2.315395	-1.406695	-0.088675
N	4.643671	0.277014	1.990755
N	5.647038	0.977543	0.231075
N	5.656634	0.982484	1.504292
C	-6.000895	2.150047	-0.718393
C	-6.920589	1.567738	0.347873
C	-5.568003	3.555782	-0.320506
C	-6.701145	2.133141	-2.072143
C	-3.824370	1.402441	-1.512585
C	-1.702349	0.161501	-1.867105
C	0.074111	-1.281492	-1.898199
C	2.787578	-1.025177	1.034459
C	2.231454	-1.341955	2.368517
C	0.717453	-2.489083	-1.274860
C	-1.179930	0.917947	-2.921927
C	3.982190	-0.187781	0.957293
C	0.673445	-0.608081	-2.948455
C	0.024451	0.509244	-3.456571
C	0.893123	-1.077288	2.650105
C	3.038882	-1.903113	3.352923
C	0.375327	-1.366942	3.901024
C	2.511870	-2.208102	4.597247
C	1.181047	-1.938166	4.875237
C	4.328169	0.070644	-1.556100
H	-7.818140	2.178987	0.437125
H	-6.434149	1.543650	1.323468
H	-7.230602	0.553223	0.094958
H	-4.932547	4.022806	-1.069013
H	-6.452118	4.182133	-0.196384
H	-5.036876	3.546476	0.632386
H	-6.948043	1.113505	-2.371378
H	-6.103318	2.590920	-2.855942
H	-7.637538	2.687400	-1.998447
H	-3.133495	-0.240541	-0.508257
H	-0.028384	-3.266102	-1.109157
H	1.502389	-2.889312	-1.923488
H	-1.698519	1.780789	-3.304429
H	1.615023	-0.948120	-3.357318
H	0.457426	1.066450	-4.276969
H	0.254613	-0.638435	1.895270
H	4.082769	-2.098601	3.152188
H	-0.662342	-1.147591	4.114172
H	3.147517	-2.648607	5.353441
H	0.773167	-2.168603	5.850627
H	4.379230	-0.980631	-1.827509
H	3.337426	0.445303	-1.800473
H	5.081328	0.629424	-2.102771

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	1.329691
O1	C11	1.451958
O2	C20	1.416171
O2	N7	1.347607
O3	C15	1.204105
N4	H40	1.008674
N4	C16	1.386523
N4	C15	1.370104
N5	C17	1.326703
N5	C16	1.324103
N6	C30	1.443100
N6	C22	1.344613
N6	N9	1.327305
N7	C18	1.276692
N8	N10	1.326811
N8	C22	1.312111
N9	N10	1.273263
C11	C13	1.523746
C11	C12	1.523760
C11	C14	1.524229
C12	H32	1.090408
C12	H31	1.089582
C12	H33	1.090557
C13	H35	1.090588
C13	H36	1.090956
C13	H34	1.087280
C14	H38	1.086876
C14	H39	1.090626
C14	H37	1.090944
C16	C21	1.399207
C17	C20	1.503568
C17	C23	1.384096
C18	C22	1.460919
C18	C19	1.479639
C19	C25	1.393008
C19	C26	1.391364
C20	H42	1.094087
C20	H41	1.089720
C21	C24	1.379643
C21	H43	1.076912
C23	H44	1.081372
C23	C24	1.388449
C24	H45	1.082127
C25	H46	1.081694
C25	C27	1.384489
C26	H47	1.080838
C26	C28	1.385317
C27	C29	1.387290
C27	H48	1.081806
C28	H49	1.081629
C28	C29	1.386086
C29	H50	1.082060
C30	H52	1.087041
C30	H53	1.085510
C30	H51	1.086945

Total SCF energy

	Value	Units
Total Energy	-1384.97021304	Eh
Nuclear Repulsion	2795.69644473	Eh
Electronic Energy	-4180.66665777	Eh
One Electron Energy	-7440.37284920	Eh
Two Electron Energy	3259.70619142	Eh
Potential Energy	-2764.26627612	Eh
Kinetic Energy	1379.29606308	Eh
Virial Ratio	2.00411380
Dispersion correction	-0.025174634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.96566	34.81416	-2.15151
y	8.60982	-9.49737	-0.88755
z	-5.53631	4.35221	-1.18409
μ [Debye]			6.63736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97021304	Eh
Final Single Point Energy	-1384.99538768
Nuclear Repulsion	2795.69644473	Eh
Dispersion correction	-0.025174634	Eh

Report data

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