picarbutrazox_E_CONF272_gas

Title:	picarbutrazox_E_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401515
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_CONF272_gas
O	-4.671690	1.276714	-2.606441
O	2.688629	-0.465820	-0.660117
O	-3.917522	2.964537	-1.301296
N	-2.560814	1.274996	-2.022977
N	-0.374906	0.752271	-1.795713
N	0.429963	-2.749347	1.989987
N	1.927311	-1.190552	0.186647
N	2.087390	-2.775120	3.349763
N	0.077957	-3.460980	3.053120
N	1.071748	-3.468169	3.849680
C	-6.037772	1.755659	-2.726228
C	-6.717298	1.820026	-1.363253
C	-6.079653	3.100034	-3.443651
C	-6.699622	0.686620	-3.586654
C	-3.750701	1.944104	-1.918316
C	-1.331367	1.617325	-1.479638
C	0.856627	0.957773	-1.355709
C	2.495828	-1.501596	1.284801
C	3.850080	-1.095883	1.719398
C	1.892985	-0.058018	-1.757923
C	-1.101336	2.736939	-0.679027
C	1.690119	-2.323318	2.184243
C	1.196715	2.047406	-0.567339
C	0.190391	2.936180	-0.228840
C	4.789977	-2.051594	2.089897
C	4.189244	0.252985	1.772824
C	6.058124	-1.662429	2.489623
C	5.452403	0.639602	2.186352
C	6.392026	-0.317942	2.539184
C	-0.503869	-2.559000	0.903899
H	-6.631671	0.867255	-0.838859
H	-7.779984	2.022644	-1.502001
H	-6.308556	2.603544	-0.730522
H	-5.552519	3.050978	-4.397700
H	-7.116829	3.361582	-3.656575
H	-5.649668	3.902490	-2.849142
H	-6.667759	-0.289897	-3.102314
H	-6.214082	0.602354	-4.559495
H	-7.745442	0.941494	-3.756281
H	-2.538318	0.434691	-2.580175
H	1.402458	-0.913132	-2.229024
H	2.600608	0.371171	-2.470152
H	-1.893952	3.419179	-0.422915
H	2.214425	2.197176	-0.234461
H	0.408645	3.796838	0.389763
H	4.530925	-3.101030	2.073758
H	3.456939	1.005441	1.513067
H	6.783576	-2.413108	2.772584
H	5.703038	1.690889	2.235304
H	7.380336	-0.015674	2.859444
H	-0.117056	-2.991794	-0.014792
H	-1.425800	-3.057319	1.187382
H	-0.688680	-1.501898	0.733847

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	1.329341
O1	C11	1.452555
O2	N7	1.349760
O2	C20	1.415814
O3	C15	1.204087
N4	C16	1.387064
N4	H40	1.008508
N4	C15	1.369120
N5	C16	1.327795
N5	C17	1.323823
N6	N9	1.326869
N6	C22	1.344332
N6	C30	1.444943
N7	C18	1.275109
N8	C22	1.311635
N8	N10	1.327314
N9	N10	1.273648
C11	C13	1.524400
C11	C12	1.524336
C11	C14	1.523556
C12	H32	1.090691
C12	H33	1.086885
C12	H31	1.090914
C13	H36	1.087319
C13	H35	1.090632
C13	H34	1.091094
C14	H38	1.090536
C14	H39	1.089713
C14	H37	1.090498
C16	C21	1.395503
C17	C20	1.505870
C17	C23	1.387259
C18	C19	1.479012
C18	C22	1.460613
C19	C25	1.390705
C19	C26	1.391881
C20	H42	1.091881
C20	H41	1.092599
C21	H43	1.076701
C21	C24	1.382362
C23	C24	1.384626
C23	H44	1.081190
C24	H45	1.082144
C25	H46	1.081057
C25	C27	1.385434
C26	C28	1.384214
C26	H47	1.081635
C27	C29	1.386215
C27	H48	1.081604
C28	C29	1.387181
C28	H49	1.081859
C29	H50	1.081984
C30	H51	1.086705
C30	H53	1.086525
C30	H52	1.085652

Total SCF energy

	Value	Units
Total Energy	-1384.97099999	Eh
Nuclear Repulsion	2783.74963910	Eh
Electronic Energy	-4168.72063909	Eh
One Electron Energy	-7416.37619975	Eh
Two Electron Energy	3247.65556066	Eh
Potential Energy	-2764.27356316	Eh
Kinetic Energy	1379.30256317	Eh
Virial Ratio	2.00410964
Dispersion correction	-0.025391617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.57216	29.04404	-0.52812
y	13.87694	-12.78480	1.09214
z	-18.62874	16.40487	-2.22387
μ [Debye]			6.43897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97099999	Eh
Final Single Point Energy	-1384.99639161
Nuclear Repulsion	2783.7496391	Eh
Dispersion correction	-0.025391617	Eh

Report data

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