picarbutrazox_E_CONF436_water

Title:	picarbutrazox_E_CONF436_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401151
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_CONF436_water
O	-5.085090	2.140728	-0.558843
O	0.770365	-2.023514	0.813552
O	-3.785442	2.534868	-2.368994
N	-3.296504	0.916199	-0.830687
N	-1.739325	-0.705412	-0.610276
N	4.580208	-1.840341	-0.912200
N	1.949751	-1.897513	0.177238
N	5.178769	-0.550900	0.692965
N	5.823651	-1.451110	-1.142346
N	6.166610	-0.687015	-0.180759
C	-6.074611	3.189167	-0.792071
C	-5.427776	4.566122	-0.749917
C	-6.824291	2.945331	-2.093306
C	-7.019640	3.021871	0.389197
C	-4.044348	1.931233	-1.350141
C	-2.177857	0.292602	-1.367458
C	-0.695828	-1.422154	-1.014444
C	2.880313	-1.390009	0.887400
C	2.756369	-0.898838	2.276706
C	-0.228863	-2.507309	-0.087650
C	-1.566696	0.644392	-2.572290
C	4.179506	-1.273343	0.235584
C	-0.039831	-1.173444	-2.209439
C	-0.486598	-0.113467	-2.983936
C	1.827570	0.088597	2.597700
C	3.577847	-1.422473	3.271807
C	1.730520	0.550899	3.901223
C	3.469398	-0.965094	4.576394
C	2.547717	0.023651	4.892710
C	3.909183	-2.728382	-1.840293
H	-4.812036	4.774475	-1.622106
H	-4.817478	4.687765	0.145863
H	-6.212093	5.322436	-0.716637
H	-7.679394	3.620020	-2.139728
H	-6.215979	3.129808	-2.976103
H	-7.208762	1.925654	-2.140770
H	-7.479283	2.032522	0.395615
H	-7.818068	3.760306	0.326996
H	-6.502760	3.168760	1.338687
H	-3.617770	0.505250	0.035559
H	-1.044366	-2.841351	0.551463
H	0.155505	-3.364972	-0.643039
H	-1.916602	1.465617	-3.174399
H	0.792950	-1.785751	-2.525369
H	0.003604	0.124062	-3.918803
H	1.192335	0.511365	1.830121
H	4.300607	-2.191286	3.029615
H	1.014160	1.324964	4.142278
H	4.109369	-1.378826	5.344432
H	2.468776	0.386156	5.909209
H	4.650388	-3.080584	-2.549784
H	3.486155	-3.576296	-1.310646
H	3.121154	-2.202427	-2.371736

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	1.460401
O1	C15	1.324079
O2	N7	1.346003
O2	C20	1.429923
O3	C15	1.212217
N4	H40	1.011174
N4	C16	1.388657
N4	C15	1.363597
N5	C17	1.328893
N5	C16	1.327278
N6	C30	1.449223
N6	N9	1.323109
N6	C22	1.341438
N7	C18	1.275867
N8	C22	1.315161
N8	N10	1.325802
N9	N10	1.275191
C11	C12	1.521899
C11	C13	1.521410
C11	C14	1.521993
C12	H33	1.090079
C12	H32	1.090726
C12	H31	1.087778
C13	H35	1.087845
C13	H34	1.090212
C13	H36	1.090785
C14	H39	1.090996
C14	H38	1.089331
C14	H37	1.090928
C16	C21	1.396028
C17	C23	1.385713
C17	C20	1.501521
C18	C22	1.458210
C18	C19	1.478777
C19	C25	1.393102
C19	C26	1.392568
C20	H41	1.088621
C20	H42	1.091687
C21	H43	1.076745
C21	C24	1.382177
C23	H44	1.080859
C23	C24	1.386722
C24	H45	1.081986
C25	C27	1.386475
C25	H46	1.082328
C26	H47	1.082641
C26	C28	1.386688
C27	H48	1.081876
C27	C29	1.388830
C28	H49	1.081952
C28	C29	1.388225
C29	H50	1.082087
C30	H51	1.084808
C30	H53	1.086301
C30	H52	1.085558

Solvation input


CPCM Dielectric	-0.05034050Eh
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	-1384.99624747	Eh
Nuclear Repulsion	2762.09949439	Eh
Electronic Energy	-4147.09574186	Eh
One Electron Energy	-7373.88059788	Eh
Two Electron Energy	3226.78485602	Eh
Potential Energy	-2764.22105656	Eh
Kinetic Energy	1379.22480909	Eh
Virial Ratio	2.00418455
Dispersion correction	-0.024862149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.51316	34.30899	-3.20417
y	14.67059	-16.12077	-1.45018
z	-2.65922	2.43936	-0.21986
μ [Debye]			8.95711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99624747	Eh
Final Single Point Energy	-1385.02110961
CPCM Dielectric	-0.0503405	Eh
Nuclear Repulsion	2762.09949439	Eh
Dispersion correction	-0.024862149	Eh

Report data

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