picarbutrazox_Z_CONF215_gas

Title:	picarbutrazox_Z_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401061
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_CONF215_gas
O	-6.083549	0.563500	0.268031
O	1.576517	-0.608278	-1.672325
O	-5.057263	-0.319344	2.083886
N	-3.948216	0.117025	0.133571
N	-1.854032	-0.172615	-0.649538
N	4.261101	-1.841769	-1.759706
N	2.189145	0.476326	-1.133681
N	4.050820	-1.935327	0.368363
N	4.666174	-3.042783	-1.368431
N	4.535694	-3.084620	-0.103637
C	-7.404376	0.682495	0.852956
C	-8.230682	1.260991	-0.289305
C	-7.953027	-0.682858	1.250807
C	-7.390577	1.651055	2.029718
C	-5.045576	0.081318	0.948616
C	-2.656788	-0.319763	0.392883
C	-0.589576	-0.558037	-0.557848
C	3.345264	0.211591	-0.666515
C	4.156346	1.310259	-0.117420
C	0.194938	-0.370515	-1.829458
C	-2.224191	-0.857606	1.606925
C	3.875872	-1.163710	-0.673909
C	-0.055266	-1.116965	0.590747
C	-0.903563	-1.254364	1.681181
C	3.794858	2.637521	-0.362284
C	5.292796	1.048533	0.645128
C	4.557269	3.673319	0.142932
C	6.052586	2.092701	1.150793
C	5.691386	3.405611	0.899738
C	4.229829	-1.471811	-3.152523
H	-7.841704	2.227647	-0.611066
H	-9.261937	1.405504	0.031676
H	-8.238996	0.592310	-1.150867
H	-9.005214	-0.582581	1.520282
H	-7.894434	-1.385160	0.417956
H	-7.429127	-1.109176	2.102430
H	-8.415465	1.846254	2.347850
H	-6.948159	2.606541	1.744082
H	-6.845757	1.257344	2.884371
H	-4.070111	0.474304	-0.801481
H	-0.143389	-1.093136	-2.575219
H	0.018677	0.631761	-2.228637
H	-2.890097	-0.961052	2.447120
H	0.974692	-1.438183	0.650109
H	-0.528288	-1.679750	2.602668
H	2.916013	2.851099	-0.954795
H	5.578630	0.030440	0.870732
H	4.268877	4.696619	-0.057439
H	6.928904	1.873452	1.745823
H	6.288368	4.218695	1.290853
H	4.311857	-0.391619	-3.242503
H	5.071409	-1.937880	-3.656607
H	3.300398	-1.799120	-3.613412

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	1.331572
O1	C11	1.449442
O2	C20	1.410667
O2	N7	1.357135
O3	C15	1.203954
N4	C15	1.367396
N4	H40	1.008379
N4	C16	1.387737
N5	C17	1.325068
N5	C16	1.323900
N6	C30	1.441453
N6	C22	1.336832
N6	N9	1.326505
N7	C18	1.274731
N8	N10	1.333702
N8	C22	1.308560
N9	N10	1.272195
C11	C14	1.524161
C11	C12	1.523876
C11	C13	1.524301
C12	H31	1.090531
C12	H32	1.089679
C12	H33	1.090639
C13	H34	1.090766
C13	H35	1.091010
C13	H36	1.086959
C14	H38	1.090997
C14	H39	1.087322
C14	H37	1.090736
C16	C21	1.396536
C17	C23	1.384615
C17	C20	1.505861
C18	C19	1.471880
C18	C22	1.474128
C19	C25	1.397232
C19	C26	1.393377
C20	H42	1.093146
C20	H41	1.092156
C21	C24	1.380938
C21	H43	1.077061
C23	H44	1.080518
C23	C24	1.388356
C24	H45	1.082092
C25	C27	1.381807
C25	H46	1.081228
C26	C28	1.386818
C26	H47	1.081255
C27	C29	1.389476
C27	H48	1.081879
C28	H49	1.081695
C28	C29	1.384640
C29	H50	1.081880
C30	H53	1.087838
C30	H51	1.087033
C30	H52	1.086084

Total SCF energy

	Value	Units
Total Energy	-1384.97242877	Eh
Nuclear Repulsion	2735.10747552	Eh
Electronic Energy	-4120.07990429	Eh
One Electron Energy	-7319.29273508	Eh
Two Electron Energy	3199.21283078	Eh
Potential Energy	-2764.26167710	Eh
Kinetic Energy	1379.28924832	Eh
Virial Ratio	2.00412037
Dispersion correction	-0.024811683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.73369	36.06231	-0.67138
y	11.67295	-10.01303	1.65992
z	1.42823	-2.95244	-1.52421
μ [Debye]			5.97690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97242877	Eh
Final Single Point Energy	-1384.99724046
Nuclear Repulsion	2735.10747552	Eh
Dispersion correction	-0.024811683	Eh

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