picarbutrazox_E_CONF34_water

Title:	picarbutrazox_E_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401181
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_CONF34_water
O	-4.264979	1.355961	-1.343748
O	2.705491	1.024313	0.859125
O	-3.132138	1.282885	-3.301110
N	-2.104671	1.699098	-1.303435
N	0.023449	2.023654	-0.614474
N	-0.230840	-1.468297	2.497672
N	1.739474	0.290083	1.441733
N	1.320683	-2.864107	2.990458
N	-0.780665	-2.473389	3.159140
N	0.152137	-3.294176	3.446862
C	-5.586179	1.027008	-1.875221
C	-6.059423	2.087493	-2.858674
C	-5.590478	-0.367134	-2.485440
C	-6.462296	1.049319	-0.631278
C	-3.179062	1.427555	-2.098295
C	-0.766625	1.813752	-1.660220
C	1.334755	2.125961	-0.797256
C	2.102752	-0.889779	1.762203
C	3.450448	-1.466986	1.564315
C	2.184835	2.284117	0.430382
C	-0.274809	1.723817	-2.963573
C	1.083460	-1.716509	2.394622
C	1.921682	2.042376	-2.049959
C	1.090768	1.843972	-3.141575
C	4.554332	-0.906912	2.201821
C	3.618929	-2.565629	0.726531
C	5.816270	-1.446011	2.002513
C	4.884834	-3.094109	0.520386
C	5.984060	-2.535818	1.158470
C	-1.047001	-0.373060	2.013069
H	-7.108984	1.905657	-3.092199
H	-5.510541	2.075832	-3.797800
H	-5.988264	3.086055	-2.425064
H	-5.193639	-1.103534	-1.785023
H	-6.619481	-0.649348	-2.710470
H	-5.026109	-0.429600	-3.413460
H	-6.132438	0.313556	0.103586
H	-7.489978	0.811088	-0.903447
H	-6.461780	2.033236	-0.159972
H	-2.269456	1.762335	-0.307047
H	3.066815	2.886228	0.216047
H	1.624993	2.756492	1.238845
H	-0.920479	1.567629	-3.810430
H	2.992837	2.135306	-2.165687
H	1.503349	1.780627	-4.139624
H	4.428938	-0.060157	2.864133
H	2.762990	-3.002820	0.228035
H	6.670178	-1.011860	2.505372
H	5.011405	-3.943331	-0.137854
H	6.970653	-2.951335	1.000702
H	-0.770853	0.555550	2.502301
H	-0.928525	-0.266924	0.939627
H	-2.080846	-0.610633	2.240864

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	1.324267
O1	C11	1.461589
O2	C20	1.428989
O2	N7	1.345999
O3	C15	1.212392
N4	C15	1.363765
N4	H40	1.011900
N4	C16	1.389535
N5	C17	1.327930
N5	C16	1.327351
N6	C22	1.341497
N6	N9	1.322897
N6	C30	1.449311
N7	C18	1.275440
N8	C22	1.314639
N8	N10	1.326184
N9	N10	1.275380
C11	C14	1.521668
C11	C13	1.521847
C11	C12	1.521765
C12	H32	1.087826
C12	H33	1.090966
C12	H31	1.090494
C13	H35	1.090473
C13	H36	1.087950
C13	H34	1.091032
C14	H37	1.090953
C14	H38	1.089477
C14	H39	1.090973
C16	C21	1.395959
C17	C23	1.385906
C17	C20	1.501581
C18	C19	1.479396
C18	C22	1.456843
C19	C25	1.392357
C19	C26	1.391864
C20	H41	1.089204
C20	H42	1.090951
C21	H43	1.076314
C21	C24	1.382361
C23	H44	1.081389
C23	C24	1.386149
C24	H45	1.081821
C25	C27	1.386665
C25	H46	1.082301
C26	H47	1.082712
C26	C28	1.387192
C27	H48	1.081903
C27	C29	1.388611
C28	H49	1.081886
C28	C29	1.388214
C29	H50	1.082086
C30	H52	1.085163
C30	H53	1.084973
C30	H51	1.085321

Solvation input


CPCM Dielectric	-0.04897031Eh
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	-1384.99607791	Eh
Nuclear Repulsion	2831.39600741	Eh
Electronic Energy	-4216.39208532	Eh
One Electron Energy	-7512.30910605	Eh
Two Electron Energy	3295.91702073	Eh
Potential Energy	-2764.22371794	Eh
Kinetic Energy	1379.22764003	Eh
Virial Ratio	2.00418237
Dispersion correction	-0.025687828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.25018	26.04537	-0.20481
y	8.64969	-6.01412	2.63556
z	-14.99988	13.54330	-1.45659
μ [Debye]			7.67176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99607791	Eh
Final Single Point Energy	-1385.02176574
CPCM Dielectric	-0.04897031	Eh
Nuclear Repulsion	2831.39600741	Eh
Dispersion correction	-0.025687828	Eh

Report data

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