picarbutrazox_E_CONF255_gas

Title:	picarbutrazox_E_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401519
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_CONF255_gas
O	-3.267835	-0.179462	-1.505687
O	3.043455	0.586629	0.292652
O	-2.792371	1.134913	-3.287915
N	-1.236237	0.607818	-1.699742
N	0.891933	1.220073	-1.261173
N	0.139294	0.946398	3.242589
N	2.162307	0.762048	1.297283
N	0.696073	-0.982129	3.991945
N	-0.565471	0.715450	4.343635
N	-0.221504	-0.430879	4.777659
C	-4.670226	-0.398585	-1.815727
C	-5.138260	-1.287579	-0.670672
C	-5.440945	0.916116	-1.802424
C	-4.825268	-1.130380	-3.143168
C	-2.482846	0.571975	-2.269586
C	-0.117537	1.311077	-2.117884
C	2.028571	1.841502	-1.525198
C	1.869030	-0.306558	1.928279
C	2.355957	-1.668714	1.617941
C	3.128439	1.744299	-0.495646
C	-0.035308	2.042567	-3.303762
C	0.928935	-0.120344	3.031569
C	2.217928	2.591018	-2.675945
C	1.160046	2.683946	-3.566264
C	2.190638	-2.185874	0.334612
C	2.973472	-2.443088	2.594823
C	2.637335	-3.461774	0.035974
C	3.432726	-3.713829	2.286261
C	3.265379	-4.225888	1.009121
C	-0.049474	2.172203	2.503084
H	-5.015367	-0.792943	0.293418
H	-4.585975	-2.227408	-0.644227
H	-6.195038	-1.523767	-0.792222
H	-6.508311	0.706230	-1.880744
H	-5.281829	1.453473	-0.866270
H	-5.168574	1.567493	-2.629238
H	-4.228096	-2.043227	-3.159081
H	-4.542372	-0.513494	-3.992558
H	-5.868776	-1.419571	-3.273059
H	-1.102114	0.106929	-0.834323
H	4.099444	1.699764	-0.991892
H	3.120597	2.637516	0.139175
H	-0.865916	2.103539	-3.986286
H	3.162834	3.079844	-2.872950
H	1.265931	3.255680	-4.478814
H	1.705207	-1.592374	-0.428931
H	3.089390	-2.058599	3.597977
H	2.498376	-3.857981	-0.961092
H	3.916315	-4.307168	3.050520
H	3.619912	-5.220580	0.772798
H	0.805400	2.832293	2.625011
H	-0.172045	1.961085	1.444195
H	-0.941578	2.650223	2.895734

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	1.328310
O1	C11	1.452873
O2	C20	1.403152
O2	N7	1.347767
O3	C15	1.204034
N4	C16	1.385967
N4	C15	1.371146
N4	H40	1.008875
N5	C17	1.322055
N5	C16	1.327127
N6	C22	1.343875
N6	N9	1.327529
N6	C30	1.443987
N7	C18	1.275181
N8	C22	1.311190
N8	N10	1.327844
N9	N10	1.273091
C11	C14	1.523700
C11	C12	1.523324
C11	C13	1.524016
C12	H32	1.090411
C12	H31	1.090521
C12	H33	1.089651
C13	H35	1.091080
C13	H34	1.090622
C13	H36	1.087244
C14	H38	1.087217
C14	H39	1.090602
C14	H37	1.090943
C16	C21	1.395760
C17	C23	1.386308
C17	C20	1.509681
C18	C22	1.461404
C18	C19	1.479485
C19	C26	1.391143
C19	C25	1.393455
C20	H41	1.091373
C20	H42	1.095854
C21	H43	1.076785
C21	C24	1.381718
C23	H44	1.081947
C23	C24	1.385791
C24	H45	1.082053
C25	C27	1.384429
C25	H46	1.082074
C26	H47	1.080549
C26	C28	1.385968
C27	C29	1.387561
C27	H48	1.081864
C28	H49	1.081666
C28	C29	1.386108
C29	H50	1.082106
C30	H52	1.086665
C30	H53	1.085600
C30	H51	1.086920

Total SCF energy

	Value	Units
Total Energy	-1384.96911573	Eh
Nuclear Repulsion	2891.16289951	Eh
Electronic Energy	-4276.13201524	Eh
One Electron Energy	-7631.40393177	Eh
Two Electron Energy	3355.27191653	Eh
Potential Energy	-2764.27408833	Eh
Kinetic Energy	1379.30497260	Eh
Virial Ratio	2.00410652
Dispersion correction	-0.026122622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.83538	23.14040	0.30502
y	-1.48007	2.34060	0.86053
z	-16.96991	14.93235	-2.03756
μ [Debye]			5.67523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96911573	Eh
Final Single Point Energy	-1384.99523835
Nuclear Repulsion	2891.16289951	Eh
Dispersion correction	-0.026122622	Eh

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