picarbutrazox_E_CONF247_gas

Title:	picarbutrazox_E_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401525
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_CONF247_gas
O	-5.630313	0.743847	0.314750
O	1.700067	-1.457216	-1.480831
O	-4.717284	-0.085948	2.214423
N	-3.669342	-0.215969	0.187780
N	-1.682531	-0.971414	-0.569200
N	4.620087	-1.637818	-1.729126
N	1.910541	-0.164855	-1.128525
N	4.726870	-1.428386	0.398787
N	5.523326	-2.500021	-1.285544
N	5.575902	-2.364909	-0.020415
C	-6.861071	1.228633	0.908840
C	-7.589624	1.851012	-0.275969
C	-7.680500	0.075648	1.476463
C	-6.579205	2.295078	1.961241
C	-4.689233	0.131529	1.030236
C	-2.458648	-0.820620	0.495754
C	-0.486593	-1.519815	-0.427475
C	3.096921	0.073585	-0.729316
C	3.428294	1.447583	-0.313386
C	0.315394	-1.662519	-1.693686
C	-2.068855	-1.219659	1.774385
C	4.124911	-0.980202	-0.673504
C	0.002442	-1.951721	0.795892
C	-0.815793	-1.789626	1.902170
C	4.719666	1.788720	0.080937
C	2.440456	2.436747	-0.316951
C	5.019593	3.090331	0.455481
C	2.744839	3.730771	0.056885
C	4.037135	4.065147	0.443157
C	4.294466	-1.550102	-3.130665
H	-7.010618	2.664603	-0.714339
H	-8.546654	2.258960	0.048338
H	-7.786502	1.112842	-1.054138
H	-7.839852	-0.698128	0.724114
H	-7.212661	-0.377065	2.347440
H	-8.660932	0.445450	1.778912
H	-5.952486	3.089845	1.554170
H	-6.094660	1.888976	2.845464
H	-7.520806	2.748359	2.273503
H	-3.763396	0.020293	-0.788073
H	0.241778	-2.679811	-2.084366
H	-0.072853	-0.974184	-2.448240
H	-2.711990	-1.084016	2.627461
H	0.987205	-2.388277	0.887008
H	-0.474909	-2.107181	2.878793
H	5.499640	1.041170	0.118805
H	1.431771	2.182500	-0.610933
H	6.027173	3.336861	0.762138
H	1.968511	4.484346	0.051384
H	4.272080	5.079704	0.736425
H	5.204280	-1.679398	-3.709273
H	3.575746	-2.318553	-3.404252
H	3.869957	-0.573008	-3.344561

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	1.331347
O1	C11	1.450078
O2	N7	1.355956
O2	C20	1.415901
O3	C15	1.204318
N4	H40	1.008442
N4	C16	1.387887
N4	C15	1.367722
N5	C17	1.323290
N5	C16	1.326357
N6	C30	1.441539
N6	C22	1.338655
N6	N9	1.325141
N7	C18	1.274252
N8	N10	1.331789
N8	C22	1.308828
N9	N10	1.273409
C11	C13	1.524150
C11	C12	1.523784
C11	C14	1.524566
C12	H31	1.090572
C12	H32	1.089726
C12	H33	1.090506
C13	H36	1.090631
C13	H34	1.090941
C13	H35	1.087393
C14	H37	1.090935
C14	H38	1.086993
C14	H39	1.090680
C16	C21	1.395015
C17	C23	1.386479
C17	C20	1.505602
C18	C19	1.473322
C18	C22	1.473209
C19	C25	1.392662
C19	C26	1.397956
C20	H41	1.092215
C20	H42	1.092654
C21	C24	1.382518
C21	H43	1.076922
C23	H44	1.081037
C23	C24	1.385509
C24	H45	1.082052
C25	C27	1.387238
C25	H46	1.081029
C26	C28	1.380906
C26	H47	1.080978
C27	H48	1.081681
C27	C29	1.384067
C28	H49	1.081938
C28	C29	1.389619
C29	H50	1.081911
C30	H51	1.085940
C30	H52	1.087164
C30	H53	1.086587

Total SCF energy

	Value	Units
Total Energy	-1384.97162708	Eh
Nuclear Repulsion	2760.56306074	Eh
Electronic Energy	-4145.53468782	Eh
One Electron Energy	-7370.17797956	Eh
Two Electron Energy	3224.64329174	Eh
Potential Energy	-2764.26490470	Eh
Kinetic Energy	1379.29327762	Eh
Virial Ratio	2.00411685
Dispersion correction	-0.024825062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.03384	36.52061	-1.51323
y	14.37311	-13.13463	1.23847
z	1.05601	-2.64882	-1.59280
μ [Debye]			6.41052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97162708	Eh
Final Single Point Energy	-1384.99645214
Nuclear Repulsion	2760.56306074	Eh
Dispersion correction	-0.024825062	Eh

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