picarbutrazox_Z_CONF197_gas

Title:	picarbutrazox_Z_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401067
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_CONF197_gas
O	-5.932671	0.577513	0.414106
O	1.599373	-0.885392	-1.731056
O	-4.891210	-0.384293	2.178685
N	-3.871672	-0.112644	0.151545
N	-1.820703	-0.524244	-0.699227
N	4.447197	-1.517324	-2.077193
N	2.021661	0.252161	-1.124286
N	4.489289	-1.814609	0.042493
N	5.144453	-2.619061	-1.840483
N	5.159778	-2.784537	-0.578006
C	-7.174848	0.882994	1.098189
C	-7.864011	-0.388647	1.579346
C	-6.939066	1.866361	2.239335
C	-8.010698	1.545249	0.009655
C	-4.910363	-0.006772	1.035477
C	-2.600382	-0.627353	0.367234
C	-0.576440	-0.974539	-0.640683
C	3.227565	0.188288	-0.716558
C	3.805604	1.358704	-0.036996
C	0.200689	-0.835336	-1.923002
C	-2.163128	-1.188898	1.568192
C	4.039172	-1.027523	-0.900889
C	-0.040165	-1.557836	0.495563
C	-0.862884	-1.653738	1.608126
C	5.153084	1.385638	0.314003
C	3.007644	2.467866	0.257339
C	5.694341	2.499002	0.939670
C	3.551634	3.573227	0.882207
C	4.898289	3.595095	1.224957
C	4.207492	-1.053640	-3.420759
H	-7.325494	-0.872299	2.390349
H	-7.980824	-1.102625	0.762801
H	-8.862165	-0.139987	1.942387
H	-6.405638	2.751057	1.888326
H	-7.901063	2.198991	2.631548
H	-6.379286	1.426052	3.060841
H	-7.527924	2.447087	-0.368544
H	-8.983695	1.829730	0.409563
H	-8.178276	0.869083	-0.829290
H	-4.006593	0.253757	-0.778183
H	-0.023565	-1.672362	-2.588074
H	-0.092398	0.087472	-2.430107
H	-2.809103	-1.255474	2.427178
H	0.976744	-1.922421	0.523173
H	-0.485778	-2.097048	2.520360
H	5.790201	0.534143	0.117756
H	1.957904	2.454395	-0.000774
H	6.742110	2.502271	1.208502
H	2.921130	4.422849	1.108606
H	5.320253	4.461609	1.716750
H	3.367332	-1.583487	-3.862822
H	3.987978	0.010552	-3.402967
H	5.100071	-1.224261	-4.015203

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	1.331392
O1	C11	1.450618
O2	C20	1.412680
O2	N7	1.356659
O3	C15	1.204082
N4	C15	1.368000
N4	C16	1.388389
N4	H40	1.008389
N5	C17	1.324531
N5	C16	1.325092
N6	C30	1.441399
N6	C22	1.337939
N6	N9	1.325150
N7	C18	1.274569
N8	N10	1.332417
N8	C22	1.308464
N9	N10	1.273368
C11	C13	1.524735
C11	C14	1.523855
C11	C12	1.524312
C12	H31	1.087035
C12	H33	1.090845
C12	H32	1.090943
C13	H34	1.091073
C13	H36	1.087243
C13	H35	1.090831
C14	H37	1.090604
C14	H38	1.089761
C14	H39	1.090464
C16	C21	1.396003
C17	C23	1.385237
C17	C20	1.505872
C18	C19	1.471668
C18	C22	1.473391
C19	C25	1.392705
C19	C26	1.397717
C20	H41	1.092348
C20	H42	1.092991
C21	H43	1.076835
C21	C24	1.381414
C23	H44	1.080643
C23	C24	1.387033
C24	H45	1.082083
C25	H46	1.081423
C25	C27	1.387082
C26	C28	1.381379
C26	H47	1.081091
C27	H48	1.081712
C27	C29	1.384380
C28	H49	1.081966
C28	C29	1.389761
C29	H50	1.082017
C30	H53	1.085897
C30	H51	1.087210
C30	H52	1.086742

Total SCF energy

	Value	Units
Total Energy	-1384.97235370	Eh
Nuclear Repulsion	2744.47364816	Eh
Electronic Energy	-4129.44600186	Eh
One Electron Energy	-7337.96352897	Eh
Two Electron Energy	3208.51752711	Eh
Potential Energy	-2764.25902853	Eh
Kinetic Energy	1379.28667483	Eh
Virial Ratio	2.00412219
Dispersion correction	-0.024832485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.74810	36.54885	-1.19925
y	13.62218	-11.87697	1.74521
z	3.91022	-5.20158	-1.29136
μ [Debye]			6.30426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9723537	Eh
Final Single Point Energy	-1384.99718618
Nuclear Repulsion	2744.47364816	Eh
Dispersion correction	-0.024832485	Eh

Report data

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