picarbutrazox_Z_CONF215_water

Title:	picarbutrazox_Z_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400824
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_CONF215_water
O	-6.120111	0.572656	0.269033
O	1.567650	-0.692799	-1.567243
O	-5.098115	-0.290562	2.093444
N	-3.970180	0.179882	0.163209
N	-1.873535	-0.171513	-0.605573
N	4.355740	-1.814287	-1.807280
N	2.180311	0.402505	-1.052967
N	4.072417	-2.023042	0.305182
N	4.764912	-3.024114	-1.466008
N	4.593681	-3.135357	-0.207712
C	-7.462353	0.677726	0.837045
C	-8.276195	1.233053	-0.322540
C	-7.996506	-0.691342	1.231970
C	-7.477159	1.659262	1.999405
C	-5.080682	0.117450	0.952283
C	-2.683431	-0.263472	0.440708
C	-0.612910	-0.573185	-0.495214
C	3.367041	0.162793	-0.650437
C	4.185354	1.266992	-0.128074
C	0.187897	-0.455608	-1.762636
C	-2.256203	-0.749765	1.677154
C	3.922408	-1.201016	-0.704972
C	-0.093700	-1.094253	0.678712
C	-0.943013	-1.167855	1.773429
C	3.762488	2.591786	-0.276158
C	5.395449	1.012931	0.516392
C	4.531535	3.630373	0.215853
C	6.160736	2.059185	1.012297
C	5.733416	3.369187	0.864778
C	4.342667	-1.367154	-3.183410
H	-7.900764	2.204757	-0.646527
H	-9.312537	1.363010	-0.012596
H	-8.266572	0.555522	-1.177556
H	-9.055931	-0.598013	1.473149
H	-7.909832	-1.400681	0.407510
H	-7.499865	-1.109026	2.104719
H	-8.511237	1.841874	2.293475
H	-7.043015	2.617686	1.710846
H	-6.950506	1.288833	2.876459
H	-4.094137	0.521668	-0.780269
H	-0.137857	-1.216979	-2.473992
H	0.026383	0.520621	-2.226136
H	-2.908849	-0.803369	2.531275
H	0.929006	-1.434220	0.754991
H	-0.578664	-1.556758	2.715091
H	2.835547	2.812172	-0.787406
H	5.754059	0.000607	0.644227
H	4.194472	4.650397	0.087885
H	7.095114	1.844152	1.513277
H	6.333437	4.184381	1.246889
H	4.413948	-0.284138	-3.210344
H	5.199555	-1.789451	-3.698030
H	3.427024	-1.686275	-3.674344

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	1.324559
O1	C11	1.461263
O2	C20	1.413562
O2	N7	1.356291
O3	C15	1.212034
N4	C15	1.363727
N4	H40	1.011105
N4	C16	1.388989
N5	C17	1.327665
N5	C16	1.326308
N6	C30	1.447008
N6	C22	1.333777
N6	N9	1.321957
N7	C18	1.275861
N8	N10	1.331173
N8	C22	1.310969
N9	N10	1.274756
C11	C14	1.521418
C11	C12	1.521632
C11	C13	1.521720
C12	H31	1.090928
C12	H32	1.089476
C12	H33	1.090960
C13	H34	1.090531
C13	H35	1.091058
C13	H36	1.087567
C14	H37	1.090478
C14	H38	1.091020
C14	H39	1.088028
C16	C21	1.395637
C17	C23	1.385349
C17	C20	1.503820
C18	C19	1.470291
C18	C22	1.473561
C19	C25	1.398508
C19	C26	1.394351
C20	H42	1.092677
C20	H41	1.091709
C21	C24	1.381498
C21	H43	1.076263
C23	H44	1.080428
C23	C24	1.387500
C24	H45	1.082000
C25	C27	1.382813
C25	H46	1.081279
C26	C28	1.387888
C26	H47	1.081546
C27	C29	1.390626
C27	H48	1.081867
C28	H49	1.081796
C28	C29	1.385810
C29	H50	1.081931
C30	H53	1.086856
C30	H51	1.085693
C30	H52	1.085092

Solvation input


CPCM Dielectric	-0.04601625Eh
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	-1384.99845629	Eh
Nuclear Repulsion	2727.85611619	Eh
Electronic Energy	-4112.85457248	Eh
One Electron Energy	-7305.49222029	Eh
Two Electron Energy	3192.63764781	Eh
Potential Energy	-2764.21368941	Eh
Kinetic Energy	1379.21523313	Eh
Virial Ratio	2.00419313
Dispersion correction	-0.024712509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.90033	36.19823	-0.70209
y	11.98424	-9.54130	2.44294
z	1.28275	-3.68915	-2.40640
μ [Debye]			8.89689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99845629	Eh
Final Single Point Energy	-1385.0231688
CPCM Dielectric	-0.04601625	Eh
Nuclear Repulsion	2727.85611619	Eh
Dispersion correction	-0.024712509	Eh

Report data

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