picarbutrazox_E_CONF23_water

Title:	picarbutrazox_E_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401218
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_CONF23_water
O	-2.487612	2.115282	-0.510544
O	2.785886	-0.463680	-0.271602
O	-1.317450	0.198397	-0.755903
N	-0.832362	2.086696	-1.952236
N	1.198449	0.959549	-1.870179
N	-0.442202	-3.134563	-0.075680
N	1.769030	-1.348760	-0.267283
N	-0.756928	-2.497308	1.946233
N	-1.480701	-3.799216	0.405044
N	-1.653918	-3.412795	1.607983
C	-3.383216	1.644973	0.544497
C	-4.257277	0.500317	0.053238
C	-2.598053	1.271372	1.794145
C	-4.241590	2.868937	0.827940
C	-1.532036	1.358381	-1.031925
C	0.347732	1.683352	-2.577308
C	2.338311	0.577882	-2.422556
C	1.115630	-1.376825	0.826781
C	1.363175	-0.520095	2.009696
C	3.265945	-0.267847	-1.585575
C	0.613762	2.101896	-3.876784
C	0.005831	-2.318414	0.889319
C	2.702830	0.940210	-3.711858
C	1.822145	1.725920	-4.438259
C	1.161809	0.855570	1.932325
C	1.793448	-1.088398	3.204568
C	1.385652	1.651942	3.045449
C	2.026057	-0.286740	4.312557
C	1.820338	1.084134	4.235591
C	-0.028008	-3.318186	-1.452058
H	-5.032086	0.307460	0.795831
H	-3.706032	-0.426720	-0.089476
H	-4.756190	0.757559	-0.882148
H	-1.908336	2.067030	2.079697
H	-3.297164	1.132840	2.619421
H	-2.036569	0.345877	1.687084
H	-4.801329	3.179539	-0.055583
H	-3.637024	3.710706	1.168860
H	-4.960546	2.636005	1.612584
H	-1.241261	2.955083	-2.268829
H	3.450464	-1.227239	-2.078366
H	4.229162	0.231516	-1.472303
H	-0.101348	2.697706	-4.427941
H	3.649115	0.623482	-4.130335
H	2.069240	2.035861	-5.444845
H	0.825106	1.308675	1.009426
H	1.951120	-2.157337	3.269669
H	1.222604	2.719697	2.980123
H	2.364755	-0.735622	5.236787
H	1.997591	1.709008	5.100897
H	0.992519	-3.684690	-1.499311
H	-0.695436	-4.048163	-1.898089
H	-0.103801	-2.379437	-1.992822

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	1.461646
O1	C15	1.325844
O2	N7	1.348103
O2	C20	1.412562
O3	C15	1.211527
N4	H40	1.010705
N4	C15	1.366367
N4	C16	1.394999
N5	C16	1.321984
N5	C17	1.322904
N6	C22	1.340916
N6	N9	1.323382
N6	C30	1.449031
N7	C18	1.274635
N8	C22	1.315626
N8	N10	1.325564
N9	N10	1.275299
C11	C13	1.522392
C11	C14	1.521589
C11	C12	1.521695
C12	H31	1.090398
C12	H33	1.090887
C12	H32	1.087950
C13	H35	1.090426
C13	H34	1.091018
C13	H36	1.087781
C14	H38	1.091009
C14	H39	1.089413
C14	H37	1.091052
C16	C21	1.390895
C17	C20	1.508741
C17	C23	1.387968
C18	C22	1.456762
C18	C19	1.481402
C19	C26	1.391338
C19	C25	1.392476
C20	H42	1.090862
C20	H41	1.094223
C21	C24	1.384486
C21	H43	1.081733
C23	H44	1.082079
C23	C24	1.385859
C24	H45	1.081820
C25	H46	1.081857
C25	C27	1.386852
C26	H47	1.082464
C26	C28	1.387228
C27	C29	1.388451
C27	H48	1.082106
C28	H49	1.081856
C28	C29	1.388359
C29	H50	1.081961
C30	H52	1.085021
C30	H53	1.086011
C30	H51	1.085372

Solvation input


CPCM Dielectric	-0.05696818Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99100470	Eh
Nuclear Repulsion	3066.49284404	Eh
Electronic Energy	-4451.48384874	Eh
One Electron Energy	-7986.24805732	Eh
Two Electron Energy	3534.76420858	Eh
Potential Energy	-2764.20742304	Eh
Kinetic Energy	1379.21641834	Eh
Virial Ratio	2.00418686
Dispersion correction	-0.031388997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.13950	14.74314	1.60364
y	13.05936	-10.27011	2.78925
z	0.95971	-4.20878	-3.24907
μ [Debye]			11.62244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9910047	Eh
Final Single Point Energy	-1385.0223937
CPCM Dielectric	-0.05696818	Eh
Nuclear Repulsion	3066.49284404	Eh
Dispersion correction	-0.031388997	Eh

Report data

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