picarbutrazox_Z_CONF121_gas

Title:	picarbutrazox_Z_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401081
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_CONF121_gas
O	-5.431251	-0.399630	0.416668
O	1.463459	2.075689	0.149921
O	-4.295829	-1.985349	1.566704
N	-3.344427	-0.004403	0.937347
N	-1.340249	0.994209	1.224968
N	1.541909	0.566439	-2.355221
N	2.588875	1.397429	0.469787
N	3.277504	1.688767	-2.915403
N	1.424538	0.876013	-3.637733
N	2.461129	1.544359	-3.956775
C	-6.708718	-1.089530	0.377655
C	-7.599198	-0.114505	-0.382489
C	-6.596832	-2.401227	-0.389912
C	-7.254031	-1.301157	1.785172
C	-4.367789	-0.911155	1.027311
C	-2.065930	-0.088852	1.466150
C	-0.097248	1.064215	1.684314
C	3.218879	0.943030	-0.541939
C	4.494363	0.241499	-0.310106
C	0.676701	2.299087	1.312031
C	-1.570201	-1.183817	2.178884
C	2.695778	1.082180	-1.911927
C	0.485562	0.039223	2.413317
C	-0.275280	-1.096358	2.651194
C	5.225438	-0.294514	-1.367818
C	4.984768	0.090104	0.990317
C	6.413403	-0.970506	-1.130745
C	6.166429	-0.586353	1.221152
C	6.887629	-1.121360	0.160567
C	0.517850	-0.187190	-1.673145
H	-8.603635	-0.525971	-0.478313
H	-7.217437	0.073292	-1.386557
H	-7.677613	0.840621	0.138010
H	-6.004322	-3.143082	0.139674
H	-7.594729	-2.815225	-0.539714
H	-6.157785	-2.240808	-1.375622
H	-7.277110	-0.362637	2.341091
H	-6.675955	-2.027435	2.351179
H	-8.279092	-1.668008	1.720620
H	-3.531659	0.868975	0.468456
H	-0.013243	3.098278	1.045798
H	1.316529	2.634263	2.131928
H	-2.174798	-2.056817	2.358521
H	1.500710	0.125016	2.773781
H	0.141124	-1.922515	3.212403
H	4.888757	-0.171602	-2.387159
H	4.434499	0.509827	1.820632
H	6.970247	-1.373699	-1.965830
H	6.531847	-0.693339	2.233906
H	7.815954	-1.646107	0.343028
H	-0.300209	0.462665	-1.371848
H	0.146544	-0.955801	-2.344553
H	0.937506	-0.658797	-0.788393

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	1.328719
O1	C11	1.452379
O2	N7	1.352373
O2	C20	1.421054
O3	C15	1.204166
N4	C16	1.386116
N4	H40	1.008813
N4	C15	1.370242
N5	C17	1.327008
N5	C16	1.325822
N6	C22	1.339370
N6	N9	1.324556
N6	C30	1.442873
N7	C18	1.275529
N8	C22	1.308937
N8	N10	1.331081
N9	N10	1.273968
C11	C13	1.523885
C11	C14	1.524223
C11	C12	1.523630
C12	H31	1.089670
C12	H32	1.090487
C12	H33	1.090566
C13	H36	1.090927
C13	H35	1.090703
C13	H34	1.087142
C14	H39	1.090640
C14	H38	1.087205
C14	H37	1.091054
C16	C21	1.397385
C17	C20	1.504161
C17	C23	1.386262
C18	C19	1.474026
C18	C22	1.473046
C19	C26	1.398041
C19	C25	1.393031
C20	H42	1.092682
C20	H41	1.088857
C21	H43	1.077003
C21	C24	1.381139
C23	H44	1.080657
C23	C24	1.387447
C24	H45	1.082074
C25	C27	1.387238
C25	H46	1.080517
C26	C28	1.381015
C26	H47	1.080919
C27	H48	1.081669
C27	C29	1.383884
C28	H49	1.081964
C28	C29	1.389677
C29	H50	1.081868
C30	H53	1.086881
C30	H52	1.086011
C30	H51	1.087342

Total SCF energy

	Value	Units
Total Energy	-1384.97130245	Eh
Nuclear Repulsion	2805.89194763	Eh
Electronic Energy	-4190.86325009	Eh
One Electron Energy	-7460.26404458	Eh
Two Electron Energy	3269.40079450	Eh
Potential Energy	-2764.26404199	Eh
Kinetic Energy	1379.29273953	Eh
Virial Ratio	2.00411701
Dispersion correction	-0.026642775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.89694	32.56274	-1.33420
y	-13.46456	12.35126	-1.11330
z	8.91657	-7.02201	1.89456
μ [Debye]			6.53438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97130245	Eh
Final Single Point Energy	-1384.99794523
Nuclear Repulsion	2805.89194763	Eh
Dispersion correction	-0.026642775	Eh

Report data

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