picarbutrazox_Z_CONF262_water

Title:	picarbutrazox_Z_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400807
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_CONF262_water
O	-4.161247	1.045263	1.831276
O	2.325302	-1.974036	0.278576
O	-4.712666	-0.420158	0.197247
N	-2.668646	-0.429925	1.220177
N	-0.771183	-1.644531	1.057253
N	3.307149	-1.163039	-2.412392
N	2.184431	-0.648194	0.493921
N	5.051286	-0.516293	-1.351442
N	4.364436	-1.560737	-3.098396
N	5.395281	-1.168236	-2.458994
C	-5.433596	1.761470	1.884217
C	-5.186888	2.800901	2.967910
C	-5.722617	2.453268	0.560089
C	-6.561769	0.831627	2.306586
C	-3.934172	0.031774	1.009315
C	-1.995834	-1.461744	0.578747
C	0.000256	-2.589565	0.531937
C	2.878269	0.077972	-0.292068
C	2.781255	1.540847	-0.152605
C	1.395886	-2.711954	1.073705
C	-2.518772	-2.236595	-0.458072
C	3.740028	-0.518009	-1.326341
C	-0.426393	-3.412511	-0.498085
C	-1.709144	-3.222909	-0.989349
C	3.732366	2.387763	-0.719334
C	1.715977	2.101184	0.559892
C	3.630550	3.763270	-0.562019
C	1.617622	3.472370	0.709789
C	2.576677	4.310687	0.152508
C	1.962716	-1.494320	-2.832655
H	-6.080058	3.410390	3.100430
H	-4.364544	3.466888	2.702645
H	-4.957769	2.332298	3.926200
H	-5.968611	1.757616	-0.239269
H	-6.577512	3.117710	0.689373
H	-4.876328	3.064457	0.243054
H	-6.307914	0.293681	3.221160
H	-6.828163	0.107885	1.539343
H	-7.450254	1.428812	2.513951
H	-2.123685	0.032240	1.935800
H	1.445491	-2.381160	2.112095
H	1.743680	-3.742429	1.016609
H	-3.514503	-2.088040	-0.839424
H	0.222671	-4.179829	-0.897557
H	-2.085901	-3.845459	-1.789896
H	4.568071	1.987018	-1.276248
H	0.954494	1.462867	0.987384
H	4.381561	4.405659	-1.002129
H	0.783929	3.889891	1.258658
H	2.497039	5.383113	0.271426
H	1.888924	-1.369837	-3.908757
H	1.729134	-2.522467	-2.567654
H	1.257799	-0.822323	-2.352807

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	1.461036
O1	C15	1.324516
O2	N7	1.350583
O2	C20	1.428484
O3	C15	1.212332
N4	H40	1.011284
N4	C15	1.363519
N4	C16	1.388798
N5	C17	1.328218
N5	C16	1.327460
N6	N9	1.321598
N6	C30	1.447020
N6	C22	1.335273
N7	C18	1.275346
N8	C22	1.311499
N8	N10	1.330426
N9	N10	1.274964
C11	C14	1.521768
C11	C13	1.521655
C11	C12	1.521733
C12	H32	1.090942
C12	H33	1.091056
C12	H31	1.089399
C13	H35	1.090432
C13	H34	1.087850
C13	H36	1.090994
C14	H37	1.090997
C14	H39	1.090429
C14	H38	1.087856
C16	C21	1.396013
C17	C23	1.385718
C17	C20	1.502090
C18	C19	1.472707
C18	C22	1.472258
C19	C25	1.393937
C19	C26	1.398730
C20	H41	1.090935
C20	H42	1.089082
C21	H43	1.076558
C21	C24	1.382233
C23	H44	1.081498
C23	C24	1.386629
C24	H45	1.081846
C25	H46	1.081274
C25	C27	1.388213
C26	C28	1.382857
C26	H47	1.081691
C27	C29	1.385952
C27	H48	1.081840
C28	C29	1.390368
C28	H49	1.081954
C29	H50	1.081934
C30	H53	1.085699
C30	H51	1.085789
C30	H52	1.087140

Solvation input


CPCM Dielectric	-0.04847306Eh
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	-1384.99616860	Eh
Nuclear Repulsion	2835.43434936	Eh
Electronic Energy	-4220.43051796	Eh
One Electron Energy	-7519.95122538	Eh
Two Electron Energy	3299.52070742	Eh
Potential Energy	-2764.21483160	Eh
Kinetic Energy	1379.21866300	Eh
Virial Ratio	2.00418897
Dispersion correction	-0.026140701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.31343	33.96327	-3.35016
y	14.79600	-14.17048	0.62552
z	9.45554	-8.92019	0.53535
μ [Debye]			8.76882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9961686	Eh
Final Single Point Energy	-1385.0223093
CPCM Dielectric	-0.04847306	Eh
Nuclear Repulsion	2835.43434936	Eh
Dispersion correction	-0.026140701	Eh

Report data

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