picarbutrazox_E_CONF37_gas

Title:	picarbutrazox_E_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401467
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_CONF37_gas
O	-3.194413	0.961386	-0.203758
O	2.444954	-1.902846	0.986636
O	-3.806795	-0.920878	-1.298894
N	-1.780224	-0.708767	-0.261160
N	0.029071	-2.032065	-0.016912
N	2.016242	0.475619	2.725527
N	2.742049	-1.005558	0.005929
N	0.277380	0.805201	1.532130
N	1.024435	0.806527	3.543801
N	-0.002158	1.000904	2.820629
C	-4.412534	1.703259	-0.446188
C	-4.634202	1.923974	-1.938577
C	-5.608620	1.019274	0.206529
C	-4.140919	3.037090	0.239624
C	-3.016299	-0.278286	-0.652615
C	-1.193316	-1.933098	-0.524106
C	0.732714	-3.130502	-0.199705
C	2.335459	0.171346	0.270790
C	2.686346	1.260984	-0.655227
C	2.113086	-3.146042	0.417111
C	-1.782481	-2.978232	-1.241484
C	1.542146	0.467799	1.478328
C	0.251425	-4.221629	-0.906518
C	-1.032066	-4.125291	-1.421933
C	3.702699	1.074893	-1.595771
C	2.020831	2.484621	-0.613703
C	4.040363	2.089105	-2.471167
C	2.363350	3.498336	-1.495545
C	3.373104	3.306774	-2.423739
C	3.328261	0.146049	3.224101
H	-5.454379	2.628932	-2.080362
H	-4.888363	1.005048	-2.460555
H	-3.746721	2.355234	-2.404304
H	-6.475706	1.678429	0.149656
H	-5.867656	0.083352	-0.282260
H	-5.414903	0.820853	1.261579
H	-3.278085	3.538883	-0.199911
H	-3.948807	2.903279	1.304523
H	-5.003386	3.694646	0.131444
H	-1.196666	-0.074020	0.282830
H	2.152745	-3.863634	1.239641
H	2.862627	-3.442062	-0.324952
H	-2.777407	-2.893752	-1.644143
H	0.851885	-5.110429	-1.050369
H	-1.457037	-4.951523	-1.977049
H	4.229625	0.131458	-1.630859
H	1.216356	2.647808	0.090106
H	4.832502	1.931907	-3.191097
H	1.833487	4.440513	-1.454468
H	3.641806	4.100647	-3.107712
H	4.077405	0.410576	2.481895
H	3.505976	0.715677	4.131394
H	3.397478	-0.917890	3.438578

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	1.446709
O1	C15	1.330407
O2	C20	1.407136
O2	N7	1.362049
O3	C15	1.206435
N4	C15	1.366174
N4	H40	1.019494
N4	C16	1.382963
N5	C16	1.327129
N5	C17	1.317228
N6	N9	1.327687
N6	C30	1.441730
N6	C22	1.334291
N7	C18	1.273016
N8	C22	1.310102
N8	N10	1.332918
N9	N10	1.270690
C11	C12	1.524820
C11	C14	1.524211
C11	C13	1.524630
C12	H31	1.090761
C12	H32	1.086961
C12	H33	1.091105
C13	H34	1.090669
C13	H35	1.087182
C13	H36	1.090884
C14	H39	1.089923
C14	H38	1.090331
C14	H37	1.090628
C16	C21	1.397874
C17	C20	1.511995
C17	C23	1.386283
C18	C22	1.474916
C18	C19	1.472393
C19	C26	1.393529
C19	C25	1.397221
C20	H41	1.092276
C20	H42	1.095489
C21	H43	1.076638
C21	C24	1.382544
C23	C24	1.386464
C23	H44	1.082225
C24	H45	1.082319
C25	C27	1.381652
C25	H46	1.081181
C26	H47	1.081276
C26	C28	1.386572
C27	H48	1.081894
C27	C29	1.389317
C28	H49	1.081730
C28	C29	1.384862
C29	H50	1.081783
C30	H51	1.087226
C30	H53	1.087547
C30	H52	1.085928

Total SCF energy

	Value	Units
Total Energy	-1384.97117088	Eh
Nuclear Repulsion	2974.31503487	Eh
Electronic Energy	-4359.28620575	Eh
One Electron Energy	-7798.83364404	Eh
Two Electron Energy	3439.54743828	Eh
Potential Energy	-2764.26800547	Eh
Kinetic Energy	1379.29683459	Eh
Virial Ratio	2.00411393
Dispersion correction	-0.027648126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.03518	17.91182	1.87665
y	10.99785	-10.98991	0.00793
z	-6.80892	6.54909	-0.25984
μ [Debye]			4.81560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97117088	Eh
Final Single Point Energy	-1384.99881901
Nuclear Repulsion	2974.31503487	Eh
Dispersion correction	-0.027648126	Eh

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