picarbutrazox_E_CONF44_gas

Title:	picarbutrazox_E_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401447
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_CONF44_gas
O	-3.216871	0.924335	-0.471961
O	2.357053	-1.798665	1.265449
O	-3.828046	-1.089109	-1.302637
N	-1.774520	-0.718139	-0.365441
N	0.014611	-2.008010	0.105800
N	1.826471	0.745225	2.737817
N	2.757270	-0.998328	0.238700
N	0.204698	0.975026	1.368935
N	0.774081	1.167281	3.429012
N	-0.181824	1.299696	2.602484
C	-4.467703	1.603529	-0.729973
C	-4.782414	1.632191	-2.221995
C	-5.601807	0.979394	0.075399
C	-4.197697	3.017784	-0.230124
C	-3.030249	-0.359287	-0.767474
C	-1.177683	-1.961033	-0.475310
C	0.720038	-3.120546	0.073982
C	2.354065	0.202820	0.361583
C	2.817140	1.202429	-0.615738
C	2.054022	-3.085424	0.785022
C	-1.728192	-3.069524	-1.125188
C	1.462041	0.619118	1.460255
C	0.275940	-4.274076	-0.553391
C	-0.973417	-4.227665	-1.152796
C	2.139905	2.407729	-0.789509
C	3.954169	0.946572	-1.385506
C	2.590738	3.336122	-1.715286
C	4.399383	1.876411	-2.306171
C	3.720150	3.076159	-2.473934
C	3.082603	0.446800	3.380175
H	-3.940212	2.031006	-2.789620
H	-5.635648	2.289099	-2.396419
H	-5.030488	0.648928	-2.613359
H	-5.348004	0.938376	1.135587
H	-6.496965	1.594516	-0.024702
H	-5.846868	-0.024209	-0.263513
H	-5.084665	3.636728	-0.364334
H	-3.377435	3.481467	-0.779250
H	-3.940273	3.020140	0.829437
H	-1.206538	-0.024993	0.120119
H	2.026445	-3.727555	1.668236
H	2.851716	-3.449522	0.128457
H	-2.699098	-3.025371	-1.588408
H	0.877999	-5.173213	-0.572682
H	-1.367977	-5.102871	-1.652591
H	1.245338	2.619862	-0.220272
H	4.490486	0.017381	-1.251267
H	2.051695	4.265345	-1.842259
H	5.284499	1.667530	-2.892177
H	4.073352	3.805058	-3.191251
H	3.123832	-0.601173	3.666753
H	3.901481	0.663015	2.698802
H	3.175421	1.072706	4.261991

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	1.330354
O1	C11	1.446532
O2	C20	1.406551
O2	N7	1.361957
O3	C15	1.206449
N4	C15	1.366477
N4	H40	1.019227
N4	C16	1.383138
N5	C16	1.327200
N5	C17	1.317716
N6	N9	1.327933
N6	C30	1.442064
N6	C22	1.334495
N7	C18	1.272962
N8	N10	1.332836
N8	C22	1.309932
N9	N10	1.270605
C11	C14	1.524096
C11	C12	1.525121
C11	C13	1.524585
C12	H32	1.090853
C12	H31	1.091126
C12	H33	1.086974
C13	H34	1.090916
C13	H35	1.090735
C13	H36	1.087260
C14	H39	1.090386
C14	H38	1.090583
C14	H37	1.089870
C16	C21	1.397911
C17	C23	1.386164
C17	C20	1.512060
C18	C22	1.475158
C18	C19	1.472689
C19	C26	1.396725
C19	C25	1.393410
C20	H41	1.092318
C20	H42	1.095427
C21	C24	1.382656
C21	H43	1.076653
C23	H44	1.082264
C23	C24	1.386482
C24	H45	1.082339
C25	H46	1.081333
C25	C27	1.386444
C26	C28	1.382187
C26	H47	1.081227
C27	H48	1.081732
C27	C29	1.385171
C28	H49	1.081880
C28	C29	1.388847
C29	H50	1.081938
C30	H52	1.087005
C30	H51	1.087232
C30	H53	1.085345

Total SCF energy

	Value	Units
Total Energy	-1384.97118870	Eh
Nuclear Repulsion	2967.74140072	Eh
Electronic Energy	-4352.71258942	Eh
One Electron Energy	-7785.69391511	Eh
Two Electron Energy	3432.98132569	Eh
Potential Energy	-2764.26414502	Eh
Kinetic Energy	1379.29295632	Eh
Virial Ratio	2.00411677
Dispersion correction	-0.027560554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.98828	17.89437	1.90610
y	9.89760	-9.92868	-0.03108
z	-7.42505	7.33214	-0.09291
μ [Debye]			4.85131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9711887	Eh
Final Single Point Energy	-1384.99874926
Nuclear Repulsion	2967.74140072	Eh
Dispersion correction	-0.027560554	Eh

Report data

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