picarbutrazox_E_CONF515_water

Title:	picarbutrazox_E_CONF515_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401119
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_CONF515_water
O	-5.008503	2.250680	-0.597254
O	0.715069	-2.058358	0.733565
O	-3.695423	2.645732	-2.398194
N	-3.264855	0.969490	-0.906108
N	-1.734485	-0.679602	-0.708693
N	4.624148	-2.015511	-0.789869
N	1.951479	-2.107830	0.205131
N	5.296185	-1.438585	1.162354
N	5.946230	-1.965602	-0.811086
N	6.331570	-1.622240	0.355088
C	-5.942581	3.357108	-0.789264
C	-5.226172	4.693859	-0.666100
C	-6.685665	3.220370	-2.110314
C	-6.913335	3.179620	0.369375
C	-3.975469	2.025420	-1.395036
C	-2.150104	0.342029	-1.446556
C	-0.690797	-1.396073	-1.113168
C	2.859320	-1.624522	0.960788
C	2.653645	-1.039948	2.304087
C	-0.259398	-2.512827	-0.208035
C	-1.519559	0.712697	-2.635959
C	4.221324	-1.686335	0.445969
C	-0.007882	-1.121412	-2.286859
C	-0.436603	-0.042213	-3.045780
C	2.992503	0.290429	2.535380
C	2.121008	-1.806782	3.337144
C	2.794554	0.850981	3.788266
C	1.934178	-1.245059	4.591232
C	2.266446	0.083943	4.818079
C	3.882881	-2.365245	-1.984393
H	-4.553188	4.895946	-1.497157
H	-4.659555	4.752286	0.264550
H	-5.969858	5.491380	-0.647933
H	-7.122576	2.226030	-2.214248
H	-7.503871	3.941277	-2.129506
H	-6.058118	3.418071	-2.976591
H	-7.428694	2.219666	0.314734
H	-7.667665	3.965154	0.337799
H	-6.404049	3.244935	1.331931
H	-3.597472	0.547266	-0.049591
H	-1.098686	-2.859844	0.392576
H	0.137832	-3.355396	-0.776054
H	-1.856531	1.547077	-3.227199
H	0.826599	-1.733167	-2.601182
H	0.069326	0.212673	-3.967553
H	3.407458	0.890453	1.735387
H	1.866978	-2.845464	3.169925
H	3.056699	1.886527	3.960191
H	1.527761	-1.847735	5.392526
H	2.116786	0.519958	5.797025
H	3.351633	-3.301730	-1.845061
H	3.176608	-1.577325	-2.229252
H	4.597897	-2.471538	-2.793887

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	1.460669
O1	C15	1.324522
O2	N7	1.345511
O2	C20	1.429244
O3	C15	1.212245
N4	H40	1.011202
N4	C15	1.363456
N4	C16	1.388690
N5	C17	1.328990
N5	C16	1.326993
N6	N9	1.323194
N6	C30	1.448682
N6	C22	1.340865
N7	C18	1.276236
N8	N10	1.325681
N8	C22	1.315262
N9	N10	1.275283
C11	C12	1.521616
C11	C13	1.521856
C11	C14	1.521943
C12	H33	1.090614
C12	H32	1.091136
C12	H31	1.088303
C13	H36	1.087813
C13	H35	1.090659
C13	H34	1.091057
C14	H39	1.090941
C14	H38	1.089529
C14	H37	1.090913
C16	C21	1.396303
C17	C23	1.385410
C17	C20	1.500837
C18	C19	1.479352
C18	C22	1.457366
C19	C25	1.392201
C19	C26	1.392459
C20	H41	1.088834
C20	H42	1.091036
C21	H43	1.076710
C21	C24	1.382258
C23	H44	1.081389
C23	C24	1.387239
C24	H45	1.081941
C25	C27	1.386768
C25	H46	1.082684
C26	H47	1.082291
C26	C28	1.386786
C27	C29	1.388438
C27	H48	1.081958
C28	C29	1.388563
C28	H49	1.081880
C29	H50	1.082055
C30	H53	1.085277
C30	H51	1.085653
C30	H52	1.086092

Solvation input


CPCM Dielectric	-0.05088517Eh
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	-1384.99660600	Eh
Nuclear Repulsion	2754.48867491	Eh
Electronic Energy	-4139.48528091	Eh
One Electron Energy	-7358.64971804	Eh
Two Electron Energy	3219.16443713	Eh
Potential Energy	-2764.21848130	Eh
Kinetic Energy	1379.22187529	Eh
Virial Ratio	2.00418695
Dispersion correction	-0.024630017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.50978	34.11003	-3.39975
y	19.15841	-19.42063	-0.26222
z	-4.26397	3.41645	-0.84752
μ [Debye]			8.93084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.996606	Eh
Final Single Point Energy	-1385.02123602
CPCM Dielectric	-0.05088517	Eh
Nuclear Repulsion	2754.48867491	Eh
Dispersion correction	-0.024630017	Eh

Report data

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