picarbutrazox_E_CONF271_gas

Title:	picarbutrazox_E_CONF271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401516
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_CONF271_gas
O	-4.625123	2.597730	-3.100678
O	2.300083	-0.195216	-0.201623
O	-4.805379	2.533160	-0.846346
N	-2.946276	1.789985	-1.949917
N	-0.920832	0.989959	-1.350847
N	1.539951	-3.903885	1.536475
N	2.038627	-1.416814	0.308909
N	3.464737	-3.827123	2.476882
N	1.707588	-5.027855	2.221704
N	2.854984	-4.968579	2.770902
C	-5.917182	3.208070	-3.356387
C	-7.049676	2.300388	-2.890497
C	-6.003168	4.591747	-2.721993
C	-5.940001	3.331920	-4.874781
C	-4.201029	2.333585	-1.868237
C	-2.094423	1.424781	-0.918391
C	0.007190	0.627017	-0.476195
C	2.911915	-1.833894	1.141933
C	4.124434	-1.104491	1.576402
C	1.298054	0.184622	-1.115588
C	-2.414632	1.501907	0.439548
C	2.646399	-3.157852	1.700613
C	-0.197303	0.679726	0.892470
C	-1.437311	1.120144	1.335595
C	4.023733	0.182326	2.099405
C	5.378941	-1.694977	1.457516
C	5.159886	0.867714	2.494507
C	6.515441	-0.999514	1.837734
C	6.409159	0.281158	2.357634
C	0.313686	-3.678512	0.806292
H	-8.000050	2.705780	-3.240209
H	-7.099994	2.220808	-1.807337
H	-6.946736	1.298596	-3.310093
H	-6.911299	5.086915	-3.067956
H	-6.038736	4.551124	-1.636317
H	-5.157810	5.213290	-3.020844
H	-5.860937	2.356068	-5.355249
H	-5.122444	3.957683	-5.234606
H	-6.876140	3.787754	-5.196121
H	-2.541931	1.678917	-2.867216
H	1.095782	-0.619875	-1.829373
H	1.724124	1.019002	-1.675353
H	-3.377904	1.848737	0.773038
H	0.568266	0.394323	1.597842
H	-1.643538	1.171007	2.396762
H	3.056177	0.652498	2.210667
H	5.470804	-2.700102	1.071219
H	5.068452	1.863687	2.906704
H	7.486213	-1.465186	1.734366
H	7.297333	0.819889	2.660493
H	0.505189	-3.630015	-0.262222
H	-0.345012	-4.512880	1.025551
H	-0.151804	-2.746721	1.116098

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	1.329864
O1	C11	1.451661
O2	C20	1.408429
O2	N7	1.349557
O3	C15	1.203881
N4	C15	1.369882
N4	C16	1.386749
N4	H40	1.008597
N5	C16	1.324162
N5	C17	1.325884
N6	C22	1.344520
N6	N9	1.327008
N6	C30	1.444883
N7	C18	1.276917
N8	N10	1.327090
N8	C22	1.311562
N9	N10	1.273440
C11	C14	1.523608
C11	C13	1.524602
C11	C12	1.524297
C12	H32	1.087244
C12	H33	1.090983
C12	H31	1.090803
C13	H36	1.090989
C13	H34	1.090680
C13	H35	1.087018
C14	H39	1.089679
C14	H38	1.090620
C14	H37	1.090591
C16	C21	1.397312
C17	C20	1.506939
C17	C23	1.384861
C18	C22	1.461331
C18	C19	1.480201
C19	C26	1.391616
C19	C25	1.392685
C20	H42	1.091358
C20	H41	1.094358
C21	C24	1.379782
C21	H43	1.076754
C23	C24	1.388506
C23	H44	1.079398
C24	H45	1.082216
C25	C27	1.384451
C25	H46	1.081483
C26	C28	1.385593
C26	H47	1.080713
C27	C29	1.386890
C27	H48	1.081771
C28	C29	1.386259
C28	H49	1.081635
C29	H50	1.082039
C30	H53	1.086690
C30	H51	1.086622
C30	H52	1.085416

Total SCF energy

	Value	Units
Total Energy	-1384.97171192	Eh
Nuclear Repulsion	2729.21926178	Eh
Electronic Energy	-4114.19097370	Eh
One Electron Energy	-7307.17568879	Eh
Two Electron Energy	3192.98471509	Eh
Potential Energy	-2764.25699505	Eh
Kinetic Energy	1379.28528314	Eh
Virial Ratio	2.00412274
Dispersion correction	-0.024845315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.91756	30.75106	-1.16650
y	23.55010	-21.70112	1.84897
z	-19.51184	17.81272	-1.69912
μ [Debye]			7.03781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97171192	Eh
Final Single Point Energy	-1384.99655723
Nuclear Repulsion	2729.21926178	Eh
Dispersion correction	-0.024845315	Eh

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