picarbutrazox_Z_CONF403_water

Title:	picarbutrazox_Z_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400773
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_CONF403_water
O	-6.134980	0.631419	0.136939
O	1.601255	-0.510198	-1.593193
O	-5.212753	-0.574504	1.814745
N	-3.990963	0.206270	0.047770
N	-1.867554	-0.056596	-0.685016
N	4.909047	-1.539081	-1.515930
N	2.234934	0.503521	-0.953626
N	3.565636	-2.238750	-0.002934
N	5.136719	-2.829751	-1.344490
N	4.330383	-3.233942	-0.442539
C	-7.514125	0.603409	0.618812
C	-8.044235	-0.822610	0.658873
C	-7.633931	1.301136	1.965865
C	-8.255736	1.400180	-0.444571
C	-5.136155	0.032177	0.767847
C	-2.718939	-0.289783	0.305096
C	-0.613926	-0.483285	-0.585099
C	3.403077	0.189458	-0.548886
C	4.251103	1.224254	0.060005
C	0.235184	-0.208490	-1.795903
C	-2.344621	-0.956206	1.472919
C	3.935073	-1.177744	-0.679488
C	-0.143091	-1.166773	0.523992
C	-1.036720	-1.391904	1.561176
C	5.263427	0.862356	0.948292
C	4.057789	2.574260	-0.240890
C	6.060697	1.834129	1.534581
C	4.857809	3.539837	0.345556
C	5.860333	3.173742	1.236009
C	5.677394	-0.729981	-2.438497
H	-7.885273	-1.327839	-0.294929
H	-9.119143	-0.793881	0.839131
H	-7.598013	-1.422632	1.448853
H	-7.177597	2.291603	1.937382
H	-8.690330	1.433634	2.201094
H	-7.187310	0.734864	2.780318
H	-8.165083	0.935693	-1.427565
H	-7.883220	2.423477	-0.509967
H	-9.315023	1.446917	-0.194404
H	-4.070780	0.697456	-0.832376
H	-0.084590	-0.853634	-2.616594
H	0.111651	0.826838	-2.123047
H	-3.032676	-1.130875	2.281933
H	0.874875	-1.522306	0.590763
H	-0.711789	-1.916233	2.450219
H	5.426464	-0.177344	1.203586
H	3.293089	2.867885	-0.947202
H	6.838651	1.540986	2.226658
H	4.705547	4.582158	0.098780
H	6.487623	3.930653	1.688023
H	6.179609	-1.389826	-3.137870
H	5.011326	-0.069120	-2.985575
H	6.415407	-0.142373	-1.897776

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	1.324684
O1	C11	1.461173
O2	C20	1.413601
O2	N7	1.355810
O3	C15	1.212404
N4	C15	1.363922
N4	H40	1.011084
N4	C16	1.389363
N5	C17	1.328017
N5	C16	1.326482
N6	N9	1.321762
N6	C22	1.333726
N6	C30	1.447802
N7	C18	1.275542
N8	N10	1.329849
N8	C22	1.311466
N9	N10	1.275564
C11	C13	1.521752
C11	C14	1.521714
C11	C12	1.521891
C12	H32	1.090296
C12	H31	1.090992
C12	H33	1.087754
C13	H35	1.090352
C13	H34	1.090906
C13	H36	1.087873
C14	H38	1.090954
C14	H39	1.089430
C14	H37	1.090983
C16	C21	1.395724
C17	C23	1.385252
C17	C20	1.504176
C18	C19	1.469932
C18	C22	1.472860
C19	C26	1.396576
C19	C25	1.394569
C20	H41	1.091787
C20	H42	1.092789
C21	C24	1.381386
C21	H43	1.076305
C23	C24	1.387446
C23	H44	1.080332
C24	H45	1.082081
C25	C27	1.386981
C25	H46	1.082928
C26	C28	1.384301
C26	H47	1.081600
C27	H48	1.081719
C27	C29	1.387031
C28	C29	1.389959
C28	H49	1.081903
C29	H50	1.082000
C30	H53	1.087348
C30	H51	1.084776
C30	H52	1.086130

Solvation input


CPCM Dielectric	-0.04743081Eh
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	-1384.99811179	Eh
Nuclear Repulsion	2720.75380454	Eh
Electronic Energy	-4105.75191634	Eh
One Electron Energy	-7291.58831008	Eh
Two Electron Energy	3185.83639375	Eh
Potential Energy	-2764.20270802	Eh
Kinetic Energy	1379.20459623	Eh
Virial Ratio	2.00420062
Dispersion correction	-0.024892152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.00776	34.59130	0.58354
y	12.56642	-9.54768	3.01874
z	2.41695	-4.02135	-1.60440
μ [Debye]			8.81510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99811179	Eh
Final Single Point Energy	-1385.02300395
CPCM Dielectric	-0.04743081	Eh
Nuclear Repulsion	2720.75380454	Eh
Dispersion correction	-0.024892152	Eh

Report data

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