picarbutrazox_Z_CONF248_gas

Title:	picarbutrazox_Z_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401052
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_CONF248_gas
O	-5.578416	0.533437	1.501933
O	1.989636	-1.626751	0.664209
O	-5.159494	0.395562	-0.719556
N	-3.647762	-0.270279	0.859067
N	-1.520868	-1.025135	0.849448
N	4.745456	-1.999561	-0.225206
N	2.233262	-0.293729	0.590967
N	4.212728	-1.127598	-2.106833
N	5.328619	-2.712098	-1.178257
N	5.000704	-2.184829	-2.290419
C	-6.900265	1.119467	1.390047
C	-6.833756	2.484026	0.713558
C	-7.856954	0.175134	0.671510
C	-7.326848	1.281491	2.844006
C	-4.842140	0.241579	0.431921
C	-2.549377	-0.651261	0.100824
C	-0.395429	-1.403681	0.264297
C	3.242660	0.005439	-0.127337
C	3.575262	1.429982	-0.296005
C	0.699046	-1.836414	1.203706
C	-2.501534	-0.640202	-1.293746
C	4.048364	-1.019051	-0.812599
C	-0.235424	-1.428188	-1.112448
C	-1.317161	-1.036364	-1.885487
C	2.674907	2.412133	0.124584
C	4.785107	1.822061	-0.863066
C	2.986230	3.750736	-0.014686
C	5.093705	3.167478	-0.998545
C	4.198469	4.134786	-0.574706
C	4.899972	-2.347067	1.165455
H	-6.105154	3.128623	1.207441
H	-7.806739	2.970956	0.790119
H	-6.578057	2.414216	-0.340769
H	-8.871560	0.569009	0.742481
H	-7.615715	0.061996	-0.382395
H	-7.855184	-0.811109	1.137988
H	-6.647429	1.939723	3.386640
H	-7.356242	0.320565	3.358792
H	-8.324309	1.717474	2.892314
H	-3.492285	-0.338477	1.853150
H	0.584492	-1.320970	2.160400
H	0.640727	-2.911955	1.385648
H	-3.346699	-0.330256	-1.884659
H	0.694275	-1.735124	-1.570438
H	-1.238240	-1.037470	-2.964625
H	1.726535	2.118602	0.552429
H	5.492426	1.084012	-1.215511
H	2.276503	4.500577	0.308343
H	6.036417	3.456073	-1.443530
H	4.437739	5.184043	-0.685982
H	4.207980	-3.139134	1.440152
H	5.920213	-2.680991	1.330031
H	4.704595	-1.474128	1.782037

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	1.331243
O1	C11	1.450253
O2	N7	1.357080
O2	C20	1.414439
O3	C15	1.204294
N4	C15	1.367842
N4	C16	1.387995
N4	H40	1.008477
N5	C16	1.325915
N5	C17	1.323749
N6	N9	1.325177
N6	C22	1.338793
N6	C30	1.441726
N7	C18	1.274499
N8	C22	1.309137
N8	N10	1.331295
N9	N10	1.273752
C11	C14	1.523884
C11	C12	1.524494
C11	C13	1.524242
C12	H33	1.087134
C12	H32	1.090715
C12	H31	1.091003
C13	H36	1.091000
C13	H35	1.087066
C13	H34	1.090688
C14	H37	1.090565
C14	H39	1.089653
C14	H38	1.090526
C16	C21	1.395434
C17	C23	1.386228
C17	C20	1.505863
C18	C19	1.472547
C18	C22	1.472523
C19	C25	1.397195
C19	C26	1.392483
C20	H41	1.092734
C20	H42	1.092379
C21	C24	1.381970
C21	H43	1.076823
C23	C24	1.386099
C23	H44	1.080881
C24	H45	1.082021
C25	C27	1.381367
C25	H46	1.081028
C26	C28	1.386987
C26	H47	1.081311
C27	H48	1.081814
C27	C29	1.389475
C28	H49	1.081668
C28	C29	1.384475
C29	H50	1.081930
C30	H53	1.086447
C30	H52	1.086040
C30	H51	1.087052

Total SCF energy

	Value	Units
Total Energy	-1384.97186548	Eh
Nuclear Repulsion	2758.59869904	Eh
Electronic Energy	-4143.57056451	Eh
One Electron Energy	-7366.24107135	Eh
Two Electron Energy	3222.67050684	Eh
Potential Energy	-2764.26390156	Eh
Kinetic Energy	1379.29203608	Eh
Virial Ratio	2.00411793
Dispersion correction	-0.024981826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.93818	35.15389	-0.78429
y	12.35083	-11.64633	0.70450
z	13.02681	-10.81036	2.21645
μ [Debye]			6.23860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97186548	Eh
Final Single Point Energy	-1384.9968473
Nuclear Repulsion	2758.59869904	Eh
Dispersion correction	-0.024981826	Eh

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