picarbutrazox_Z_CONF116_water

Title:	picarbutrazox_Z_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400840
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_CONF116_water
O	-4.063806	0.460274	0.505806
O	1.935287	-1.972602	-1.095851
O	-3.795639	-0.648034	2.459453
N	-2.368165	-0.910569	0.695727
N	-0.460157	-2.064864	0.323914
N	1.249961	0.476476	-2.841841
N	2.456064	-1.033260	-0.271075
N	3.330553	0.198673	-3.268057
N	1.407526	0.576641	-4.150351
N	2.647951	0.407790	-4.391770
C	-5.254412	1.217803	0.887272
C	-4.935894	2.179402	2.022760
C	-5.577577	2.000595	-0.376809
C	-6.410535	0.287720	1.225653
C	-3.454754	-0.381141	1.327270
C	-1.424597	-1.799783	1.194700
C	0.532189	-2.873231	0.673241
C	2.703955	0.069974	-0.859908
C	3.245364	1.191334	-0.077308
C	1.592440	-3.135052	-0.360641
C	-1.460085	-2.372297	2.468092
C	2.446711	0.241574	-2.301303
C	0.600479	-3.476986	1.916672
C	-0.426413	-3.221547	2.813654
C	3.812851	2.294302	-0.713518
C	3.197264	1.165592	1.320124
C	4.335545	3.342620	0.030760
C	3.715592	2.215045	2.056477
C	4.290883	3.306738	1.415553
C	-0.042912	0.596906	-2.199153
H	-5.787946	2.843088	2.172599
H	-4.073165	2.801308	1.779930
H	-4.745839	1.675593	2.968245
H	-4.757227	2.661768	-0.659411
H	-5.791476	1.336054	-1.215203
H	-6.459509	2.617549	-0.208010
H	-6.571976	-0.444000	0.432597
H	-7.321779	0.879738	1.315931
H	-6.273416	-0.242239	2.165392
H	-2.179163	-0.592170	-0.245894
H	2.478665	-3.574575	0.103102
H	1.225053	-3.837419	-1.110910
H	-2.251561	-2.166950	3.167682
H	1.430730	-4.119287	2.176254
H	-0.418839	-3.675884	3.795533
H	3.865351	2.344481	-1.792713
H	2.743806	0.328143	1.832499
H	4.779060	4.187788	-0.478322
H	3.666428	2.184081	3.136833
H	4.696716	4.125417	1.994929
H	-0.041903	1.442384	-1.516242
H	-0.792339	0.754077	-2.967206
H	-0.268606	-0.315992	-1.654410

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	1.461817
O1	C15	1.324283
O2	C20	1.417522
O2	N7	1.354189
O3	C15	1.212136
N4	C15	1.363751
N4	C16	1.389243
N4	H40	1.011805
N5	C16	1.326153
N5	C17	1.326739
N6	C30	1.448817
N6	N9	1.321763
N6	C22	1.334006
N7	C18	1.274872
N8	N10	1.331318
N8	C22	1.310584
N9	N10	1.274931
C11	C14	1.521899
C11	C12	1.521663
C11	C13	1.521545
C12	H32	1.090887
C12	H33	1.088065
C12	H31	1.090378
C13	H34	1.090866
C13	H36	1.089463
C13	H35	1.090996
C14	H38	1.090413
C14	H37	1.091061
C14	H39	1.087551
C16	C21	1.396624
C17	C20	1.503860
C17	C23	1.383945
C18	C22	1.474192
C18	C19	1.470726
C19	C25	1.394038
C19	C26	1.398496
C20	H41	1.092535
C20	H42	1.091419
C21	C24	1.381708
C21	H43	1.076117
C23	H44	1.081319
C23	C24	1.387203
C24	H45	1.081927
C25	C27	1.387851
C25	H46	1.081636
C26	C28	1.382835
C26	H47	1.081422
C27	C29	1.385978
C27	H48	1.081748
C28	C29	1.390517
C28	H49	1.081917
C29	H50	1.081948
C30	H51	1.086831
C30	H52	1.084550
C30	H53	1.086768

Solvation input


CPCM Dielectric	-0.04828725Eh
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	-1384.99694459	Eh
Nuclear Repulsion	2869.09641710	Eh
Electronic Energy	-4254.09336169	Eh
One Electron Energy	-7587.30462058	Eh
Two Electron Energy	3333.21125889	Eh
Potential Energy	-2764.22162781	Eh
Kinetic Energy	1379.22468322	Eh
Virial Ratio	2.00418515
Dispersion correction	-0.026286919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.16213	29.05851	-2.10362
y	11.63546	-11.09821	0.53726
z	14.19558	-11.84505	2.35053
μ [Debye]			8.13331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99694459	Eh
Final Single Point Energy	-1385.02323151
CPCM Dielectric	-0.04828725	Eh
Nuclear Repulsion	2869.0964171	Eh
Dispersion correction	-0.026286919	Eh

Report data

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