picarbutrazox_E_CONF214_gas

Title:	picarbutrazox_E_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401546
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_CONF214_gas
O	-5.124926	2.297320	-1.341508
O	2.187256	0.808582	1.341184
O	-3.920858	1.488597	-3.080224
N	-2.992117	1.917669	-1.036649
N	-0.941353	1.718246	-0.114974
N	1.000089	-3.158161	1.076590
N	1.766337	-0.473193	1.329312
N	2.911472	-3.780715	1.820793
N	0.990322	-4.480922	1.178551
N	2.130099	-4.834971	1.623599
C	-6.399604	2.369539	-2.032113
C	-6.326727	3.336156	-3.208308
C	-6.862902	0.984042	-2.466290
C	-7.336145	2.919573	-0.963564
C	-4.019328	1.865549	-1.940913
C	-1.660290	1.579518	-1.221266
C	0.354353	1.449129	-0.139293
C	2.676460	-1.343552	1.531143
C	4.111721	-1.085676	1.780200
C	1.074224	1.662061	1.166808
C	-1.110514	1.135385	-2.424895
C	2.206448	-2.727270	1.484300
C	1.006871	1.024695	-1.287239
C	0.245202	0.865487	-2.434277
C	4.734405	-1.624582	2.902452
C	4.854800	-0.308607	0.895595
C	6.076155	-1.376600	3.141129
C	6.199638	-0.075866	1.129275
C	6.812228	-0.605016	2.255346
C	-0.162062	-2.462771	0.570457
H	-5.943690	4.307837	-2.892819
H	-7.330123	3.493011	-3.606203
H	-5.703161	2.961908	-4.016339
H	-6.864358	0.290759	-1.623750
H	-7.886107	1.048001	-2.838810
H	-6.245385	0.568407	-3.258710
H	-7.389498	2.254510	-0.100914
H	-8.342462	3.022490	-1.368773
H	-7.012534	3.902058	-0.618227
H	-3.202313	2.238437	-0.103740
H	1.487752	2.671850	1.213373
H	0.361100	1.553112	1.988537
H	-1.712998	1.012417	-3.308993
H	2.068282	0.821884	-1.289743
H	0.710756	0.527899	-3.351078
H	4.174631	-2.244941	3.587521
H	4.390118	0.104308	0.010886
H	6.548828	-1.797694	4.018110
H	6.769966	0.520144	0.429483
H	7.862397	-0.420414	2.439103
H	-0.605245	-1.837860	1.340964
H	0.105905	-1.830180	-0.271907
H	-0.872736	-3.219928	0.253765

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	1.329684
O1	C11	1.451535
O2	C20	1.413391
O2	N7	1.349170
O3	C15	1.204084
N4	C15	1.369515
N4	H40	1.008659
N4	C16	1.386432
N5	C16	1.326649
N5	C17	1.323582
N6	N9	1.326721
N6	C22	1.344320
N6	C30	1.445798
N7	C18	1.275376
N8	N10	1.326983
N8	C22	1.311500
N9	N10	1.273778
C11	C12	1.524170
C11	C14	1.523628
C11	C13	1.524059
C12	H31	1.091061
C12	H33	1.087111
C12	H32	1.090746
C13	H34	1.091108
C13	H35	1.090784
C13	H36	1.087202
C14	H39	1.090531
C14	H37	1.090560
C14	H38	1.089706
C16	C21	1.395790
C17	C23	1.386977
C17	C20	1.506471
C18	C19	1.479359
C18	C22	1.462115
C19	C25	1.391979
C19	C26	1.392311
C20	H41	1.092176
C20	H42	1.093460
C21	C24	1.382353
C21	H43	1.076911
C23	C24	1.386067
C23	H44	1.080616
C24	H45	1.082234
C25	C27	1.385191
C25	H46	1.080515
C26	C28	1.384689
C26	H47	1.081267
C27	C29	1.386274
C27	H48	1.081589
C28	H49	1.081763
C28	C29	1.386832
C29	H50	1.081989
C30	H51	1.086557
C30	H52	1.086993
C30	H53	1.085651

Total SCF energy

	Value	Units
Total Energy	-1384.97124824	Eh
Nuclear Repulsion	2768.63455467	Eh
Electronic Energy	-4153.60580291	Eh
One Electron Energy	-7386.04713725	Eh
Two Electron Energy	3232.44133434	Eh
Potential Energy	-2764.26666899	Eh
Kinetic Energy	1379.29542075	Eh
Virial Ratio	2.00411502
Dispersion correction	-0.025628222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.63196	31.51645	-1.11551
y	18.64224	-16.28608	2.35616
z	-12.78829	12.39147	-0.39682
μ [Debye]			6.70250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97124824	Eh
Final Single Point Energy	-1384.99687646
Nuclear Repulsion	2768.63455467	Eh
Dispersion correction	-0.025628222	Eh

Report data

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