picarbutrazox_E_CONF333_water

Title:	picarbutrazox_E_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401184
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_CONF333_water
O	-3.658185	3.171995	-0.797044
O	2.598820	0.156627	-0.230377
O	-3.956968	1.457785	-2.243038
N	-1.911816	1.986190	-1.373939
N	0.192327	1.186920	-1.596478
N	1.810799	-3.916484	0.275671
N	2.313270	-1.154138	-0.113568
N	1.886271	-3.619466	2.397972
N	1.560702	-5.076759	0.860587
N	1.611761	-4.886362	2.120252
C	-5.047412	3.622604	-0.750527
C	-5.516404	4.083549	-2.122924
C	-5.947029	2.543355	-0.166848
C	-4.982789	4.811884	0.196399
C	-3.256102	2.149302	-1.536081
C	-1.066861	1.076545	-1.996735
C	1.114419	0.387682	-2.124377
C	2.308745	-1.587788	1.085567
C	2.553393	-0.782361	2.301799
C	2.512342	0.544379	-1.600440
C	-1.470209	0.145805	-2.958114
C	2.014267	-3.006907	1.241617
C	0.818708	-0.564296	-3.083855
C	-0.501011	-0.675747	-3.498551
C	1.730455	0.299897	2.605721
C	3.615957	-1.099920	3.143165
C	1.967230	1.050465	3.747439
C	3.855283	-0.339911	4.278270
C	3.029801	0.733603	4.583814
C	1.799651	-3.810078	-1.169814
H	-6.476419	4.588483	-2.013575
H	-5.657878	3.265476	-2.825158
H	-4.817600	4.799404	-2.557660
H	-6.933063	2.969396	0.018239
H	-6.079638	1.693141	-0.831722
H	-5.560762	2.183260	0.787354
H	-4.328777	5.595092	-0.189835
H	-4.624930	4.518575	1.184359
H	-5.977973	5.238634	0.315756
H	-1.442528	2.614407	-0.735829
H	3.220065	-0.030450	-2.201643
H	2.819478	1.589815	-1.611960
H	-2.494111	0.061471	-3.279015
H	1.593355	-1.203259	-3.485072
H	-0.780098	-1.408465	-4.244043
H	0.898692	0.550699	1.959648
H	4.261382	-1.936891	2.909279
H	1.319844	1.884762	3.982918
H	4.685217	-0.589678	4.925875
H	3.213244	1.322810	5.472677
H	2.748084	-3.424366	-1.530065
H	1.640533	-4.806693	-1.568171
H	0.994318	-3.158137	-1.496015

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	1.461220
O1	C15	1.324291
O2	C20	1.426500
O2	N7	1.346584
O3	C15	1.212104
N4	C16	1.388984
N4	C15	1.363818
N4	H40	1.010976
N5	C16	1.325874
N5	C17	1.329553
N6	N9	1.323221
N6	C30	1.449439
N6	C22	1.342304
N7	C18	1.275146
N8	C22	1.314826
N8	N10	1.325711
N9	N10	1.274996
C11	C13	1.521437
C11	C12	1.521807
C11	C14	1.521589
C12	H31	1.090204
C12	H32	1.087378
C12	H33	1.090766
C13	H34	1.089968
C13	H36	1.090583
C13	H35	1.087431
C14	H37	1.091019
C14	H38	1.090944
C14	H39	1.089382
C16	C21	1.397575
C17	C20	1.501084
C17	C23	1.383584
C18	C19	1.479116
C18	C22	1.457727
C19	C25	1.393154
C19	C26	1.392043
C20	H42	1.089680
C20	H41	1.092129
C21	H43	1.076320
C21	C24	1.380712
C23	C24	1.387823
C23	H44	1.081354
C24	H45	1.081907
C25	C27	1.386699
C25	H46	1.082655
C26	H47	1.082496
C26	C28	1.386850
C27	H48	1.081948
C27	C29	1.388878
C28	H49	1.081927
C28	C29	1.388240
C29	H50	1.082078
C30	H53	1.086276
C30	H52	1.085011
C30	H51	1.085394

Solvation input


CPCM Dielectric	-0.04989389Eh
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	-1384.99738692	Eh
Nuclear Repulsion	2808.92936753	Eh
Electronic Energy	-4193.92675445	Eh
One Electron Energy	-7467.69285964	Eh
Two Electron Energy	3273.76610519	Eh
Potential Energy	-2764.23091512	Eh
Kinetic Energy	1379.23352820	Eh
Virial Ratio	2.00417903
Dispersion correction	-0.025393414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.60135	25.83169	0.23034
y	24.60371	-22.05241	2.55131
z	-6.75928	4.57298	-2.18631
μ [Debye]			8.56030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99738692	Eh
Final Single Point Energy	-1385.02278033
CPCM Dielectric	-0.04989389	Eh
Nuclear Repulsion	2808.92936753	Eh
Dispersion correction	-0.025393414	Eh

Report data

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