picarbutrazox_E_CONF56_water

Title:	picarbutrazox_E_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401116
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_CONF56_water
O	-4.229503	0.683547	-2.148056
O	2.933342	-0.479448	-0.641969
O	-3.429227	2.775356	-1.829498
N	-2.060673	0.957699	-2.027116
N	0.172476	0.604881	-2.010008
N	-0.042592	-2.416757	1.588628
N	1.974998	-1.175245	0.000128
N	1.426753	-2.762414	3.110858
N	-0.601168	-3.152205	2.535448
N	0.281636	-3.347121	3.435007
C	-5.651403	1.017508	-2.091407
C	-6.034198	1.963746	-3.220086
C	-6.322426	-0.332308	-2.299063
C	-6.021617	1.571092	-0.723085
C	-3.271319	1.583634	-1.986976
C	-0.792971	1.506472	-1.875241
C	1.437851	0.975074	-1.856724
C	2.240525	-1.426621	1.222001
C	3.469778	-1.040945	1.948672
C	2.480545	-0.102721	-1.943583
C	-0.529333	2.848868	-1.600457
C	1.226625	-2.179126	1.950031
C	1.803592	2.282698	-1.576860
C	0.793861	3.223866	-1.456078
C	4.713136	-1.516775	1.542181
C	3.380144	-0.189944	3.046453
C	5.856538	-1.145117	2.233924
C	4.527389	0.189592	3.727075
C	5.766258	-0.288830	3.322829
C	-0.810688	-1.995440	0.434627
H	-5.692102	1.584366	-4.184003
H	-5.646245	2.970756	-3.084526
H	-7.121336	2.036559	-3.263873
H	-6.065851	-0.761146	-3.268866
H	-6.040325	-1.042822	-1.520912
H	-7.404610	-0.212115	-2.263570
H	-7.107650	1.643639	-0.655386
H	-5.617929	2.564419	-0.538255
H	-5.686956	0.904493	0.073225
H	-2.059958	-0.046052	-2.154207
H	2.099599	-0.973076	-2.479892
H	3.374356	0.259413	-2.450270
H	-1.313676	3.578932	-1.498284
H	2.844034	2.555072	-1.463442
H	1.032156	4.257821	-1.244783
H	4.789781	-2.190052	0.698437
H	2.414652	0.181294	3.365961
H	6.819833	-1.524362	1.920271
H	4.452387	0.856776	4.575312
H	6.660400	0.002303	3.858196
H	-1.837923	-2.305101	0.595637
H	-0.771156	-0.915448	0.337749
H	-0.429248	-2.458623	-0.469184

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	1.461690
O1	C15	1.324470
O2	N7	1.347162
O2	C20	1.428687
O3	C15	1.212409
N4	H40	1.011765
N4	C15	1.363477
N4	C16	1.389707
N5	C17	1.327295
N5	C16	1.327824
N6	C22	1.340892
N6	N9	1.322633
N6	C30	1.448861
N7	C18	1.275409
N8	C22	1.314456
N8	N10	1.325989
N9	N10	1.275359
C11	C12	1.521780
C11	C14	1.521781
C11	C13	1.521643
C12	H32	1.087637
C12	H33	1.090453
C12	H31	1.090915
C13	H35	1.090839
C13	H36	1.089417
C13	H34	1.090986
C14	H38	1.088037
C14	H37	1.090557
C14	H39	1.091083
C16	C21	1.395363
C17	C20	1.502131
C17	C23	1.386352
C18	C19	1.479142
C18	C22	1.457493
C19	C26	1.391891
C19	C25	1.391973
C20	H42	1.089390
C20	H41	1.090993
C21	H43	1.076395
C21	C24	1.382863
C23	C24	1.385620
C23	H44	1.081467
C24	H45	1.081893
C25	H46	1.082165
C25	C27	1.387085
C26	H47	1.082625
C26	C28	1.386890
C27	H48	1.081731
C27	C29	1.388197
C28	H49	1.081788
C28	C29	1.388200
C29	H50	1.082066
C30	H52	1.085049
C30	H51	1.084908
C30	H53	1.084855

Solvation input


CPCM Dielectric	-0.04877283Eh
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	-1384.99628797	Eh
Nuclear Repulsion	2828.36362579	Eh
Electronic Energy	-4213.35991376	Eh
One Electron Energy	-7506.17392450	Eh
Two Electron Energy	3292.81401074	Eh
Potential Energy	-2764.22697575	Eh
Kinetic Energy	1379.23068778	Eh
Virial Ratio	2.00418030
Dispersion correction	-0.025806841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.21536	27.07477	-0.14059
y	11.11837	-9.64472	1.47365
z	-13.64754	11.07303	-2.57451
μ [Debye]			7.54855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99628797	Eh
Final Single Point Energy	-1385.02209481
CPCM Dielectric	-0.04877283	Eh
Nuclear Repulsion	2828.36362579	Eh
Dispersion correction	-0.025806841	Eh

Report data

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