picarbutrazox_E_CONF32_gas

Title:	picarbutrazox_E_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401493
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_CONF32_gas
O	-4.155906	0.576333	-2.014324
O	2.962578	-0.576507	-0.614667
O	-3.313112	2.674765	-1.907269
N	-1.984522	0.825695	-2.103811
N	0.237079	0.419009	-2.054445
N	-0.064272	-2.402097	1.570257
N	1.985221	-1.203566	0.068729
N	1.122340	-2.223321	3.346344
N	-0.747630	-2.933887	2.575466
N	-0.031778	-2.817508	3.622444
C	-5.554620	0.944198	-1.876747
C	-5.808594	1.635722	-0.542518
C	-6.008005	1.800621	-3.053010
C	-6.265571	-0.402817	-1.905950
C	-3.182821	1.481583	-1.998195
C	-0.702691	1.354471	-2.056206
C	1.512925	0.777953	-2.000859
C	2.181576	-1.297509	1.325519
C	3.358677	-0.819428	2.081558
C	2.528858	-0.330334	-1.945617
C	-0.409567	2.719161	-2.014549
C	1.106998	-1.961262	2.060884
C	1.910027	2.104660	-1.950315
C	0.922997	3.077769	-1.960797
C	4.644665	-1.195022	1.702885
C	3.186493	0.000252	3.193167
C	5.740076	-0.761873	2.431656
C	4.284952	0.446111	3.908883
C	5.562978	0.061755	3.533325
C	-0.621400	-2.399796	0.237376
H	-6.883718	1.745017	-0.395375
H	-5.363728	2.626207	-0.494960
H	-5.424542	1.039410	0.286461
H	-5.777465	1.315257	-4.002407
H	-7.089850	1.930864	-3.006412
H	-5.553344	2.788040	-3.046925
H	-5.946276	-1.039206	-1.079884
H	-6.076574	-0.933146	-2.840030
H	-7.341750	-0.256993	-1.816764
H	-2.006231	-0.179908	-2.174028
H	2.117362	-1.239775	-2.388704
H	3.435482	-0.051421	-2.483496
H	-1.189605	3.461710	-2.023632
H	2.957902	2.367176	-1.901885
H	1.189663	4.125863	-1.928369
H	4.793282	-1.842619	0.849743
H	2.192013	0.286266	3.505778
H	6.734852	-1.070583	2.139214
H	4.139239	1.084854	4.769543
H	6.419707	0.398865	4.101756
H	-0.614111	-1.398421	-0.182711
H	-0.044212	-3.045787	-0.419665
H	-1.638066	-2.772230	0.319133

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	C11	1.452809
O1	C15	1.329147
O2	C20	1.421317
O2	N7	1.347390
O3	C15	1.203714
N4	H40	1.008285
N4	C16	1.387430
N4	C15	1.370133
N5	C17	1.326460
N5	C16	1.325994
N6	C30	1.444634
N6	N9	1.326734
N6	C22	1.344219
N7	C18	1.275501
N8	C22	1.311990
N8	N10	1.327131
N9	N10	1.273637
C11	C14	1.523402
C11	C12	1.524098
C11	C13	1.524012
C12	H33	1.091004
C12	H32	1.086843
C12	H31	1.090637
C13	H36	1.087083
C13	H35	1.090653
C13	H34	1.090909
C14	H39	1.089670
C14	H38	1.090630
C14	H37	1.090562
C16	C21	1.396437
C17	C23	1.385784
C17	C20	1.504484
C18	C19	1.478419
C18	C22	1.461522
C19	C25	1.392203
C19	C26	1.391832
C20	H42	1.090446
C20	H41	1.092125
C21	H43	1.076996
C21	C24	1.381020
C23	H44	1.081343
C23	C24	1.386102
C24	H45	1.081972
C25	C27	1.385154
C25	H46	1.081351
C26	C28	1.384793
C26	H47	1.080981
C27	H48	1.081852
C27	C29	1.386867
C28	C29	1.386407
C28	H49	1.081647
C29	H50	1.082008
C30	H52	1.087269
C30	H51	1.085946
C30	H53	1.085818

Total SCF energy

	Value	Units
Total Energy	-1384.96999264	Eh
Nuclear Repulsion	2838.39459474	Eh
Electronic Energy	-4223.36458738	Eh
One Electron Energy	-7525.88089819	Eh
Two Electron Energy	3302.51631081	Eh
Potential Energy	-2764.27567349	Eh
Kinetic Energy	1379.30568085	Eh
Virial Ratio	2.00410664
Dispersion correction	-0.025528913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.82650	25.89952	0.07302
y	9.04372	-8.20026	0.84346
z	-13.44437	11.30779	-2.13658
μ [Debye]			5.84156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96999264	Eh
Final Single Point Energy	-1384.99552156
Nuclear Repulsion	2838.39459474	Eh
Dispersion correction	-0.025528913	Eh

Report data

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