picarbutrazox_E_CONF466_water

Title:	picarbutrazox_E_CONF466_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401132
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_CONF466_water
O	-3.362603	2.615706	-0.462284
O	2.914272	0.187040	-0.287088
O	-3.524793	1.453479	-2.398238
N	-1.546091	1.724488	-1.288631
N	0.598475	1.100496	-1.617655
N	1.130208	-3.554113	0.176941
N	2.474520	-1.082536	-0.182407
N	1.777346	-3.558490	2.221251
N	0.825706	-4.731100	0.698614
N	1.215240	-4.719543	1.912925
C	-4.771758	2.982616	-0.339912
C	-5.203102	3.863685	-1.503167
C	-5.642490	1.742987	-0.196806
C	-4.799815	3.785462	0.952730
C	-2.886691	1.895879	-1.467059
C	-0.637346	1.050865	-2.093785
C	1.575266	0.487369	-2.276302
C	2.247181	-1.469162	1.011327
C	2.454697	-0.687925	2.248316
C	2.943096	0.562943	-1.658924
C	-0.957917	0.389145	-3.281952
C	1.728654	-2.826720	1.130882
C	1.364267	-0.196840	-3.459692
C	0.071069	-0.232056	-3.962101
C	3.706514	-0.162145	2.558586
C	1.382399	-0.471083	3.110265
C	3.880757	0.571035	3.722553
C	1.558408	0.273752	4.266314
C	2.807886	0.794201	4.574829
C	0.787591	-3.245413	-1.197601
H	-6.193396	4.266692	-1.291404
H	-5.265562	3.326007	-2.446141
H	-4.525217	4.708792	-1.627457
H	-5.270764	1.091210	0.594974
H	-6.650938	2.050842	0.079888
H	-5.719349	1.165674	-1.115268
H	-4.168179	4.672479	0.886555
H	-4.468866	3.187291	1.802911
H	-5.817697	4.116747	1.154528
H	-1.132278	2.145594	-0.467700
H	3.652823	-0.056058	-2.212784
H	3.314348	1.588592	-1.659182
H	-1.962787	0.353651	-3.666280
H	2.180159	-0.694085	-3.965606
H	-0.142601	-0.756208	-4.884122
H	4.550275	-0.337917	1.904450
H	0.406907	-0.877859	2.874919
H	4.857374	0.969730	3.962588
H	0.719445	0.443877	4.927478
H	2.946290	1.370283	5.480220
H	1.679674	-3.195308	-1.813238
H	0.141560	-4.038523	-1.559482
H	0.256099	-2.299204	-1.245930

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	C15	1.324468
O1	C11	1.461272
O2	C20	1.422697
O2	N7	1.347651
O3	C15	1.212430
N4	C15	1.363239
N4	C16	1.388473
N4	H40	1.011187
N5	C17	1.328104
N5	C16	1.325299
N6	C30	1.449844
N6	N9	1.322937
N6	C22	1.340612
N7	C18	1.275211
N8	C22	1.314063
N8	N10	1.326300
N9	N10	1.275312
C11	C14	1.521930
C11	C12	1.521678
C11	C13	1.521622
C12	H33	1.090496
C12	H31	1.089927
C12	H32	1.087290
C13	H36	1.087552
C13	H34	1.090830
C13	H35	1.090092
C14	H37	1.090936
C14	H38	1.090937
C14	H39	1.089291
C16	C21	1.397276
C17	C23	1.383139
C17	C20	1.502606
C18	C19	1.477679
C18	C22	1.458125
C19	C26	1.392767
C19	C25	1.392752
C20	H42	1.090772
C20	H41	1.092536
C21	H43	1.076444
C21	C24	1.381052
C23	H44	1.081148
C23	C24	1.387810
C24	H45	1.081902
C25	C27	1.386626
C25	H46	1.081999
C26	C28	1.386437
C26	H47	1.082792
C27	C29	1.388247
C27	H48	1.081830
C28	C29	1.388252
C28	H49	1.081637
C29	H50	1.082016
C30	H51	1.085049
C30	H52	1.085052
C30	H53	1.086338

Solvation input


CPCM Dielectric	-0.05035860Eh
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	-1384.99797928	Eh
Nuclear Repulsion	2855.55429725	Eh
Electronic Energy	-4240.55227654	Eh
One Electron Energy	-7560.84680874	Eh
Two Electron Energy	3320.29453220	Eh
Potential Energy	-2764.23803647	Eh
Kinetic Energy	1379.24005719	Eh
Virial Ratio	2.00417471
Dispersion correction	-0.026049140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.02902	25.88164	-0.14738
y	22.10407	-19.42913	2.67494
z	-3.94675	2.16756	-1.77919
μ [Debye]			8.17438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99797928	Eh
Final Single Point Energy	-1385.02402842
CPCM Dielectric	-0.0503586	Eh
Nuclear Repulsion	2855.55429725	Eh
Dispersion correction	-0.026049140	Eh

Report data

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