picarbutrazox_E_CONF308_water

Title:	picarbutrazox_E_CONF308_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401190
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_CONF308_water
O	-3.086106	2.539384	-0.075801
O	2.872755	-0.163692	-0.326966
O	-3.144540	2.371082	-2.332529
N	-1.291562	1.838344	-1.106147
N	0.788229	1.083052	-1.539924
N	1.171978	-3.981435	0.041067
N	2.217571	-1.345191	-0.311937
N	0.307530	-3.329113	1.891443
N	0.384236	-4.946647	0.486071
N	-0.121692	-4.545637	1.586322
C	-4.449040	3.029628	0.114897
C	-5.464890	1.995894	-0.349371
C	-4.535115	3.198761	1.624618
C	-4.642453	4.375243	-0.569321
C	-2.576182	2.265113	-1.267021
C	-0.379489	1.425984	-2.068195
C	1.756248	0.635702	-2.325525
C	1.797304	-1.683452	0.843861
C	1.908440	-0.886216	2.084545
C	3.056424	0.273245	-1.659929
C	-0.626859	1.362887	-3.439700
C	1.119055	-2.971625	0.920525
C	1.611342	0.524027	-3.698631
C	0.397937	0.906957	-4.249393
C	2.575143	-1.415118	3.185832
C	1.350522	0.388027	2.159222
C	2.695798	-0.669459	4.349126
C	1.461751	1.123832	3.328655
C	2.138517	0.599778	4.422310
C	1.914331	-4.145123	-1.191974
H	-5.257757	1.017937	0.087549
H	-5.503295	1.892513	-1.431723
H	-6.456750	2.301024	-0.014857
H	-3.795306	3.912689	1.989828
H	-5.521445	3.573503	1.895346
H	-4.384627	2.250228	2.142337
H	-5.585905	4.807567	-0.235234
H	-4.684229	4.300473	-1.653754
H	-3.848070	5.071875	-0.297511
H	-0.933754	1.796546	-0.160662
H	3.594753	-0.474629	-2.247898
H	3.694725	1.155218	-1.579443
H	-1.573304	1.647277	-3.866983
H	2.416723	0.144366	-4.312517
H	0.239239	0.838705	-5.317459
H	3.007055	-2.406688	3.132508
H	0.818573	0.800755	1.311169
H	3.221840	-1.082216	5.199567
H	1.019883	2.109870	3.384345
H	2.227778	1.179171	5.331777
H	2.955422	-3.879519	-1.036555
H	1.849472	-5.189429	-1.478679
H	1.494046	-3.525482	-1.978227

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	1.460922
O1	C15	1.324482
O2	C20	1.414722
O2	N7	1.351085
O3	C15	1.212257
N4	H40	1.011788
N4	C16	1.388328
N4	C15	1.363180
N5	C17	1.324519
N5	C16	1.326740
N6	C30	1.448541
N6	C22	1.340136
N6	N9	1.322951
N7	C18	1.275505
N8	N10	1.325617
N8	C22	1.314934
N9	N10	1.275666
C11	C13	1.521602
C11	C14	1.521921
C11	C12	1.521874
C12	H31	1.090964
C12	H32	1.087956
C12	H33	1.090317
C13	H36	1.091052
C13	H34	1.091049
C13	H35	1.089299
C14	H39	1.090973
C14	H37	1.090238
C14	H38	1.087810
C16	C21	1.395062
C17	C23	1.385240
C17	C20	1.504942
C18	C22	1.457837
C18	C19	1.478930
C19	C25	1.391784
C19	C26	1.393034
C20	H41	1.093079
C20	H42	1.091688
C21	H43	1.076665
C21	C24	1.383359
C23	H44	1.081498
C23	C24	1.386480
C24	H45	1.081947
C25	C27	1.387018
C25	H46	1.082868
C26	H47	1.082824
C26	C28	1.386129
C27	H48	1.081822
C27	C29	1.388121
C28	C29	1.388786
C28	H49	1.081952
C29	H50	1.082032
C30	H51	1.085620
C30	H52	1.084888
C30	H53	1.085720

Solvation input


CPCM Dielectric	-0.05100163Eh
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	-1384.99616293	Eh
Nuclear Repulsion	2870.10735351	Eh
Electronic Energy	-4255.10351644	Eh
One Electron Energy	-7590.54033439	Eh
Two Electron Energy	3335.43681794	Eh
Potential Energy	-2764.22809211	Eh
Kinetic Energy	1379.23192918	Eh
Virial Ratio	2.00417931
Dispersion correction	-0.025677087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.04045	20.91098	1.87053
y	20.36599	-18.73241	1.63358
z	-0.90860	-0.49728	-1.40589
μ [Debye]			7.25371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99616293	Eh
Final Single Point Energy	-1385.02184001
CPCM Dielectric	-0.05100163	Eh
Nuclear Repulsion	2870.10735351	Eh
Dispersion correction	-0.025677087	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License