picarbutrazox_Z_CONF282_water

Title:	picarbutrazox_Z_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400798
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_CONF282_water
O	-4.761638	1.034697	-0.033362
O	1.954261	-1.926862	-1.255190
O	-4.470315	-0.339021	1.741565
N	-3.097403	-0.384474	-0.084011
N	-1.256317	-1.543299	-0.701288
N	4.163230	-1.356721	0.670663
N	1.790748	-0.584830	-1.272116
N	5.194868	-0.642698	-1.064941
N	5.398778	-1.824132	0.717404
N	6.002804	-1.390452	-0.318159
C	-5.948668	1.731237	0.457711
C	-6.255930	2.706833	-0.668825
C	-7.109661	0.763860	0.634733
C	-5.638065	2.497599	1.734833
C	-4.153114	0.074573	0.647203
C	-2.166676	-1.360393	0.248689
C	-0.295105	-2.440716	-0.517231
C	2.813761	0.063062	-0.872086
C	2.735330	1.533032	-0.830082
C	0.732602	-2.578055	-1.604741
C	-2.160551	-2.083392	1.442095
C	4.040905	-0.628674	-0.441964
C	-0.201962	-3.209549	0.632702
C	-1.156597	-3.017609	1.618762
C	3.885055	2.314269	-0.725265
C	1.489868	2.166276	-0.896400
C	3.792845	3.698719	-0.702944
C	1.403941	3.546018	-0.869287
C	2.555475	4.318877	-0.775589
C	3.180790	-1.703574	1.674744
H	-6.459998	2.185715	-1.605460
H	-5.430750	3.401535	-0.832520
H	-7.138677	3.292954	-0.415629
H	-7.276670	0.180197	-0.271458
H	-6.972131	0.079833	1.468928
H	-8.017237	1.335497	0.828510
H	-4.762057	3.134890	1.608327
H	-5.476060	1.848736	2.592259
H	-6.483165	3.144213	1.971354
H	-2.941040	0.042037	-0.987392
H	1.011309	-3.621864	-1.744135
H	0.353854	-2.186426	-2.549938
H	-2.904575	-1.932538	2.205265
H	0.588105	-3.939386	0.747298
H	-1.125658	-3.598817	2.530639
H	4.862365	1.854777	-0.674039
H	0.585968	1.575802	-0.956682
H	4.694970	4.290641	-0.628767
H	0.433448	4.022116	-0.915341
H	2.485287	5.398083	-0.753975
H	2.381393	-0.970815	1.666825
H	2.774729	-2.690865	1.478009
H	3.655767	-1.693173	2.649213

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	1.461287
O1	C15	1.324880
O2	N7	1.352062
O2	C20	1.427827
O3	C15	1.212149
N4	C15	1.363790
N4	H40	1.011167
N4	C16	1.389014
N5	C17	1.327841
N5	C16	1.328407
N6	C30	1.446953
N6	N9	1.321831
N6	C22	1.335273
N7	C18	1.275282
N8	C22	1.311460
N8	N10	1.330256
N9	N10	1.274879
C11	C13	1.521532
C11	C12	1.521605
C11	C14	1.521455
C12	H33	1.089444
C12	H31	1.091097
C12	H32	1.091022
C13	H34	1.090750
C13	H36	1.089960
C13	H35	1.087515
C14	H37	1.090657
C14	H38	1.087404
C14	H39	1.090067
C16	C21	1.395343
C17	C23	1.386407
C17	C20	1.502572
C18	C19	1.472660
C18	C22	1.472884
C19	C26	1.398775
C19	C25	1.393982
C20	H42	1.090972
C20	H41	1.089333
C21	C24	1.382713
C21	H43	1.076456
C23	C24	1.385815
C23	H44	1.081665
C24	H45	1.081795
C25	H46	1.081153
C25	C27	1.387697
C26	C28	1.382681
C26	H47	1.081355
C27	C29	1.385986
C27	H48	1.081528
C28	C29	1.390008
C28	H49	1.081964
C29	H50	1.081702
C30	H53	1.084113
C30	H52	1.085511
C30	H51	1.084451

Solvation input


CPCM Dielectric	-0.04864605Eh
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	-1384.99677303	Eh
Nuclear Repulsion	2820.08627930	Eh
Electronic Energy	-4205.08305233	Eh
One Electron Energy	-7489.30851735	Eh
Two Electron Energy	3284.22546502	Eh
Potential Energy	-2764.22416305	Eh
Kinetic Energy	1379.22739002	Eh
Virial Ratio	2.00418305
Dispersion correction	-0.025894610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.37984	35.21937	-3.16047
y	14.78240	-14.10153	0.68087
z	7.57188	-6.42618	1.14570
μ [Debye]			8.71832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99677303	Eh
Final Single Point Energy	-1385.02266764
CPCM Dielectric	-0.04864605	Eh
Nuclear Repulsion	2820.0862793	Eh
Dispersion correction	-0.025894610	Eh

Report data

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