picarbutrazox_E_CONF456_water

Title:	picarbutrazox_E_CONF456_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401140
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_CONF456_water
O	-3.618651	2.806678	-0.707433
O	2.702925	0.273507	-0.198455
O	-3.777958	1.376642	-2.456185
N	-1.801099	1.811799	-1.392802
N	0.350688	1.166542	-1.611864
N	1.377702	-3.652464	0.266758
N	2.375966	-1.029434	-0.099774
N	2.081155	-3.610699	2.292411
N	1.193703	-4.854584	0.788186
N	1.614255	-4.815006	1.991429
C	-5.025753	3.188680	-0.626222
C	-5.477722	3.874808	-1.907161
C	-5.892641	1.986789	-0.279718
C	-5.032177	4.184251	0.524612
C	-3.142375	1.949787	-1.597599
C	-0.877634	1.051952	-2.097644
C	1.343823	0.500005	-2.189303
C	2.326334	-1.478527	1.093149
C	2.637282	-0.730574	2.329849
C	2.701956	0.661792	-1.568881
C	-1.175593	0.254138	-3.205191
C	1.934595	-2.878476	1.210382
C	1.156391	-0.311759	-3.293969
C	-0.130700	-0.425046	-3.801204
C	3.874435	-0.109191	2.486739
C	1.688928	-0.642346	3.346156
C	4.156835	0.591837	3.649045
C	1.971774	0.068935	4.502662
C	3.205594	0.686104	4.656342
C	0.984682	-3.377844	-1.101357
H	-6.454521	4.328464	-1.736585
H	-5.579830	3.188773	-2.745439
H	-4.790511	4.673162	-2.190662
H	-5.503166	1.458915	0.591888
H	-6.895427	2.335207	-0.030979
H	-5.987697	1.280366	-1.101829
H	-4.399360	5.046655	0.309482
H	-4.686258	3.724663	1.451705
H	-6.045399	4.548108	0.690637
H	-1.397477	2.340390	-0.631302
H	3.452324	0.095902	-2.125217
H	3.003179	1.709611	-1.559101
H	-2.176047	0.162896	-3.592702
H	1.986675	-0.845491	-3.735223
H	-0.325326	-1.052356	-4.660882
H	4.625557	-0.184943	1.711454
H	0.725667	-1.123272	3.232747
H	5.122384	1.065410	3.767153
H	1.228482	0.136738	5.285960
H	3.427536	1.236520	5.561164
H	1.857593	-3.200887	-1.721812
H	0.451346	-4.248424	-1.468752
H	0.329529	-2.512366	-1.137883

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	1.460293
O1	C15	1.324197
O2	C20	1.424371
O2	N7	1.346958
O3	C15	1.212283
N4	C15	1.363820
N4	C16	1.388149
N4	H40	1.011040
N5	C16	1.325854
N5	C17	1.328166
N6	N9	1.323191
N6	C30	1.449696
N6	C22	1.341497
N7	C18	1.275623
N8	C22	1.314693
N8	N10	1.326251
N9	N10	1.275235
C11	C13	1.521874
C11	C14	1.521717
C11	C12	1.521792
C12	H33	1.090872
C12	H31	1.090429
C12	H32	1.088017
C13	H35	1.090342
C13	H34	1.090889
C13	H36	1.088088
C14	H37	1.091091
C14	H38	1.091047
C14	H39	1.089300
C16	C21	1.397121
C17	C20	1.501873
C17	C23	1.383611
C18	C19	1.478360
C18	C22	1.458444
C19	C26	1.392853
C19	C25	1.393298
C20	H42	1.090301
C20	H41	1.092151
C21	H43	1.076753
C21	C24	1.381421
C23	H44	1.081178
C23	C24	1.388065
C24	H45	1.081870
C25	H46	1.082123
C25	C27	1.386415
C26	H47	1.082600
C26	C28	1.386877
C27	C29	1.388666
C27	H48	1.081899
C28	C29	1.388102
C28	H49	1.081959
C29	H50	1.082090
C30	H51	1.085473
C30	H53	1.086099
C30	H52	1.085051

Solvation input


CPCM Dielectric	-0.05025893Eh
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	-1384.99791413	Eh
Nuclear Repulsion	2821.55727627	Eh
Electronic Energy	-4206.55519040	Eh
One Electron Energy	-7492.89247090	Eh
Two Electron Energy	3286.33728050	Eh
Potential Energy	-2764.22225100	Eh
Kinetic Energy	1379.22433686	Eh
Virial Ratio	2.00418610
Dispersion correction	-0.025598322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.97006	26.70491	-0.26515
y	22.94838	-20.22880	2.71958
z	-5.36547	3.52532	-1.84015
μ [Debye]			8.37351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99791413	Eh
Final Single Point Energy	-1385.02351245
CPCM Dielectric	-0.05025893	Eh
Nuclear Repulsion	2821.55727627	Eh
Dispersion correction	-0.025598322	Eh

Report data

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