picarbutrazox_Z_CONF106_gas

Title:	picarbutrazox_Z_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401093
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_Z_CONF106_gas
O	-4.262629	0.315473	-0.056667
O	2.059595	-1.224427	1.512437
O	-4.272447	-1.599140	-1.268578
N	-2.531298	-1.008056	0.089659
N	-0.521339	-1.879804	0.633631
N	1.641483	1.697853	2.018028
N	2.547514	-0.813315	0.318037
N	3.767702	1.728959	2.262734
N	1.912762	2.445050	3.078818
N	3.178047	2.453266	3.213984
C	-5.571357	0.796482	-0.462123
C	-5.636131	1.012180	-1.969390
C	-6.663623	-0.148720	0.021832
C	-5.678141	2.134055	0.259423
C	-3.758559	-0.834336	-0.494327
C	-1.622568	-2.040161	-0.085290
C	0.446174	-2.781212	0.553108
C	2.922997	0.403652	0.322086
C	3.454943	0.978260	-0.925560
C	1.650763	-2.569250	1.432316
C	-1.826328	-3.141974	-0.919677
C	2.800285	1.253706	1.520988
C	0.354034	-3.899768	-0.257064
C	-0.810032	-4.073088	-0.991731
C	4.215234	2.145985	-0.909401
C	3.197738	0.353353	-2.148048
C	4.709960	2.675164	-2.092142
C	3.692457	0.886773	-3.323211
C	4.449992	2.051124	-3.300737
C	0.292081	1.488321	1.553202
H	-5.616158	0.078376	-2.525213
H	-4.811948	1.639935	-2.311247
H	-6.564469	1.528686	-2.216742
H	-6.638044	-1.108308	-0.489410
H	-6.583546	-0.322117	1.095877
H	-7.638759	0.302637	-0.165347
H	-6.639257	2.599080	0.041629
H	-4.894949	2.822176	-0.060680
H	-5.604046	2.010404	1.340332
H	-2.224932	-0.304474	0.742810
H	1.408487	-2.845097	2.460788
H	2.477009	-3.204707	1.100345
H	-2.734665	-3.258647	-1.486310
H	1.167675	-4.609467	-0.317555
H	-0.925632	-4.936451	-1.633637
H	4.447435	2.633636	0.027606
H	2.600717	-0.548073	-2.171203
H	5.304312	3.578570	-2.062505
H	3.481482	0.395384	-4.263736
H	4.833321	2.468430	-4.222468
H	0.058090	0.425581	1.540100
H	-0.373486	2.008957	2.234883
H	0.171228	1.897763	0.551642

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	1.452079
O1	C15	1.329546
O2	N7	1.354130
O2	C20	1.407875
O3	C15	1.203524
N4	H40	1.007717
N4	C16	1.386232
N4	C15	1.370178
N5	C16	1.324865
N5	C17	1.324803
N6	C22	1.336839
N6	N9	1.325583
N6	C30	1.442516
N7	C18	1.273583
N8	C22	1.308414
N8	N10	1.333113
N9	N10	1.272511
C11	C12	1.524000
C11	C14	1.523526
C11	C13	1.523373
C12	H31	1.086889
C12	H33	1.090767
C12	H32	1.090972
C13	H34	1.087581
C13	H35	1.090895
C13	H36	1.090710
C14	H39	1.090479
C14	H37	1.089691
C14	H38	1.090581
C16	C21	1.397037
C17	C20	1.506310
C17	C23	1.384210
C18	C19	1.473011
C18	C22	1.474794
C19	C25	1.393515
C19	C26	1.396832
C20	H41	1.092037
C20	H42	1.093935
C21	C24	1.380226
C21	H43	1.076922
C23	H44	1.081362
C23	C24	1.387381
C24	H45	1.082036
C25	C27	1.386961
C25	H46	1.081528
C26	C28	1.382133
C26	H47	1.081452
C27	H48	1.081793
C27	C29	1.384814
C28	H49	1.081925
C28	C29	1.389272
C29	H50	1.081977
C30	H53	1.088747
C30	H52	1.085693
C30	H51	1.088274

Total SCF energy

	Value	Units
Total Energy	-1384.97122926	Eh
Nuclear Repulsion	2849.86666517	Eh
Electronic Energy	-4234.83789442	Eh
One Electron Energy	-7548.31995513	Eh
Two Electron Energy	3313.48206070	Eh
Potential Energy	-2764.27433417	Eh
Kinetic Energy	1379.30310491	Eh
Virial Ratio	2.00410941
Dispersion correction	-0.025957827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.59547	31.71700	-1.87847
y	3.66546	-4.44930	-0.78384
z	-12.25365	10.71414	-1.53951
μ [Debye]			6.48690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97122926	Eh
Final Single Point Energy	-1384.99718708
Nuclear Repulsion	2849.86666517	Eh
Dispersion correction	-0.025957827	Eh

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