picarbutrazox_E_CONF398_water

Title:	picarbutrazox_E_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401159
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_CONF398_water
O	-4.887207	1.550590	-0.455978
O	1.049895	-2.222521	0.402350
O	-3.807749	2.115447	-2.362731
N	-3.029048	0.503910	-0.940998
N	-1.350429	-1.011806	-0.973662
N	4.559830	-0.247030	-0.732981
N	2.149420	-1.568633	-0.019268
N	4.815200	0.359168	1.307664
N	5.655872	0.490785	-0.659526
N	5.797305	0.840456	0.558622
C	-6.013182	2.472906	-0.589637
C	-5.535075	3.916276	-0.548249
C	-6.823180	2.169588	-1.841916
C	-6.845097	2.165039	0.646819
C	-3.911998	1.461383	-1.347252
C	-1.921304	0.001180	-1.611482
C	-0.290448	-1.606319	-1.512521
C	2.824892	-1.023294	0.915241
C	2.478631	-1.020523	2.353583
C	0.322534	-2.723358	-0.719617
C	-1.440889	0.486019	-2.830384
C	4.036797	-0.327383	0.499847
C	0.251347	-1.212622	-2.723685
C	-0.341790	-0.143471	-3.380303
C	1.286300	-0.444695	2.785726
C	3.345845	-1.591928	3.280623
C	0.972191	-0.433813	4.136195
C	3.022257	-1.588407	4.629167
C	1.837801	-1.006048	5.059129
C	4.120871	-0.779745	-2.007007
H	-6.401969	4.572176	-0.462845
H	-4.991197	4.211326	-1.443024
H	-4.901314	4.095748	0.321375
H	-7.079235	1.110637	-1.898270
H	-7.757698	2.729972	-1.799369
H	-6.315544	2.454713	-2.760776
H	-6.281225	2.343208	1.563584
H	-7.189102	1.129640	0.648429
H	-7.724586	2.807708	0.666256
H	-3.237942	0.022481	-0.076660
H	-0.447789	-3.360615	-0.287056
H	0.972627	-3.338431	-1.344959
H	-1.900175	1.317842	-3.336295
H	1.112397	-1.721320	-3.135023
H	0.053753	0.205889	-4.324688
H	0.609205	0.007892	2.072527
H	4.271458	-2.044817	2.949466
H	0.049310	0.023221	4.467719
H	3.698953	-2.036814	5.344328
H	1.590161	-0.996403	6.112407
H	4.028156	-1.859990	-1.954935
H	3.166494	-0.345666	-2.290127
H	4.870807	-0.516965	-2.745705

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	1.461626
O1	C15	1.324145
O2	C20	1.427831
O2	N7	1.346955
O3	C15	1.212380
N4	C15	1.364330
N4	H40	1.011183
N4	C16	1.389022
N5	C17	1.329426
N5	C16	1.326218
N6	N9	1.323282
N6	C22	1.341598
N6	C30	1.449004
N7	C18	1.275525
N8	N10	1.325606
N8	C22	1.315231
N9	N10	1.275209
C11	C12	1.521058
C11	C13	1.521940
C11	C14	1.521739
C12	H31	1.090415
C12	H33	1.090921
C12	H32	1.087879
C13	H36	1.087793
C13	H35	1.090488
C13	H34	1.090925
C14	H39	1.089450
C14	H37	1.090942
C14	H38	1.091051
C16	C21	1.396993
C17	C20	1.500740
C17	C23	1.384001
C18	C19	1.479436
C18	C22	1.457929
C19	C26	1.392109
C19	C25	1.392831
C20	H42	1.091782
C20	H41	1.089313
C21	C24	1.380828
C21	H43	1.076485
C23	H44	1.081379
C23	C24	1.387819
C24	H45	1.081836
C25	H46	1.082564
C25	C27	1.386560
C26	H47	1.082374
C26	C28	1.386828
C27	C29	1.388719
C27	H48	1.081895
C28	C29	1.388145
C28	H49	1.081869
C29	H50	1.082041
C30	H52	1.086010
C30	H53	1.084957
C30	H51	1.085466

Solvation input


CPCM Dielectric	-0.05025704Eh
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	-1384.99730580	Eh
Nuclear Repulsion	2789.53901009	Eh
Electronic Energy	-4174.53631589	Eh
One Electron Energy	-7428.82548931	Eh
Two Electron Energy	3254.28917342	Eh
Potential Energy	-2764.22392568	Eh
Kinetic Energy	1379.22661988	Eh
Virial Ratio	2.00418400
Dispersion correction	-0.025191073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.06282	34.31965	-2.74318
y	9.61282	-11.34920	-1.73638
z	-3.50315	2.44817	-1.05497
μ [Debye]			8.67680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9973058	Eh
Final Single Point Energy	-1385.02249688
CPCM Dielectric	-0.05025704	Eh
Nuclear Repulsion	2789.53901009	Eh
Dispersion correction	-0.025191073	Eh

Report data

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