picarbutrazox_E_CONF66_water

Title:	picarbutrazox_E_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401109
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_CONF66_water
O	-4.888650	2.074094	-1.334014
O	2.295782	0.917164	1.539263
O	-3.539533	1.644479	-3.097713
N	-2.737090	1.899880	-0.974496
N	-0.693554	1.882711	-0.006616
N	0.514452	-2.853268	1.432110
N	1.675279	-0.275601	1.640987
N	2.363484	-3.695286	2.120639
N	0.319446	-4.143181	1.650845
N	1.425888	-4.631271	2.057974
C	-6.152919	2.072656	-2.066864
C	-6.414414	0.710628	-2.693881
C	-7.178673	2.341826	-0.975331
C	-6.185778	3.196155	-3.091923
C	-3.720303	1.852241	-1.916959
C	-1.370323	1.714096	-1.137934
C	0.622354	1.724110	-0.005835
C	2.457415	-1.282241	1.657539
C	3.933523	-1.251888	1.605823
C	1.322857	1.927989	1.309206
C	-0.749139	1.368409	-2.337064
C	1.792248	-2.577313	1.731916
C	1.337735	1.390454	-1.146827
C	0.625553	1.212646	-2.320530
C	4.666765	-0.550079	2.560052
C	4.595903	-1.924028	0.580689
C	6.051496	-0.526325	2.488129
C	5.979922	-1.885876	0.504886
C	6.709264	-1.188526	1.459004
C	-0.559553	-2.019965	0.927184
H	-7.430883	0.694355	-3.087747
H	-6.338305	-0.084641	-1.950801
H	-5.742013	0.482735	-3.517529
H	-8.177363	2.361132	-1.410360
H	-7.163008	1.563433	-0.210970
H	-7.007141	3.304891	-0.492327
H	-5.934350	4.152827	-2.631731
H	-7.197307	3.279875	-3.490018
H	-5.517731	3.028002	-3.933714
H	-3.014848	2.107097	-0.024585
H	1.884514	2.863256	1.310577
H	0.597851	1.961889	2.125178
H	-1.300857	1.223079	-3.249774
H	2.412509	1.273404	-1.122855
H	1.140137	0.951675	-3.235915
H	4.163294	-0.036658	3.369333
H	4.029832	-2.470455	-0.163765
H	6.617066	0.012957	3.236878
H	6.487728	-2.403841	-0.298356
H	7.789664	-1.164173	1.403248
H	-0.907972	-1.334738	1.694584
H	-0.220191	-1.456105	0.061985
H	-1.371953	-2.675774	0.631238

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	1.324416
O1	C11	1.461317
O2	N7	1.348355
O2	C20	1.421716
O3	C15	1.212445
N4	C15	1.362796
N4	H40	1.011148
N4	C16	1.388985
N5	C16	1.329033
N5	C17	1.325432
N6	N9	1.322780
N6	C22	1.341193
N6	C30	1.450114
N7	C18	1.274886
N8	C22	1.314260
N8	N10	1.326304
N9	N10	1.276009
C11	C14	1.521209
C11	C13	1.521863
C11	C12	1.522055
C12	H32	1.091061
C12	H31	1.090231
C12	H33	1.087407
C13	H36	1.090968
C13	H34	1.089497
C13	H35	1.091049
C14	H38	1.090266
C14	H37	1.090969
C14	H39	1.087738
C16	C21	1.394016
C17	C20	1.503863
C17	C23	1.387429
C18	C19	1.477326
C18	C22	1.457803
C19	C25	1.393102
C19	C26	1.393348
C20	H41	1.090956
C20	H42	1.092059
C21	H43	1.076361
C21	C24	1.383587
C23	H44	1.081395
C23	C24	1.384340
C24	H45	1.082050
C25	C27	1.386801
C25	H46	1.082599
C26	C28	1.386618
C26	H47	1.083158
C27	H48	1.082275
C27	C29	1.389341
C28	C29	1.388732
C28	H49	1.082290
C29	H50	1.082112
C30	H51	1.086202
C30	H52	1.087048
C30	H53	1.085202

Solvation input


CPCM Dielectric	-0.04701522Eh
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	-1384.99785842	Eh
Nuclear Repulsion	2794.24047189	Eh
Electronic Energy	-4179.23833031	Eh
One Electron Energy	-7437.69628747	Eh
Two Electron Energy	3258.45795716	Eh
Potential Energy	-2764.21952132	Eh
Kinetic Energy	1379.22166290	Eh
Virial Ratio	2.00418801
Dispersion correction	-0.025896819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.43631	29.43876	-0.99755
y	16.43300	-13.43739	2.99561
z	-14.85966	14.04985	-0.80981
μ [Debye]			8.28508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99785842	Eh
Final Single Point Energy	-1385.02375524
CPCM Dielectric	-0.04701522	Eh
Nuclear Repulsion	2794.24047189	Eh
Dispersion correction	-0.025896819	Eh

Report data

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