picarbutrazox_E_CONF79_water

Title:	picarbutrazox_E_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401102
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_CONF79_water
O	-4.421932	0.595774	-2.774791
O	2.880227	-0.468905	-0.623125
O	-3.845160	2.428072	-1.577243
N	-2.315897	0.872304	-2.254519
N	-0.090903	0.568328	-1.998973
N	0.097027	-1.628741	2.253225
N	1.973996	-1.011881	0.215408
N	1.683582	-2.570985	3.346801
N	-0.440753	-2.281809	3.269848
N	0.513026	-2.836793	3.911187
C	-5.853800	0.872292	-2.866849
C	-6.492244	0.885994	-1.485660
C	-6.107392	2.161471	-3.634132
C	-6.375045	-0.313872	-3.665267
C	-3.570095	1.396145	-2.151596
C	-1.126208	1.355516	-1.725151
C	1.110798	0.892398	-1.544121
C	2.421101	-1.293495	1.375820
C	3.809966	-1.137318	1.852776
C	2.225987	-0.076404	-1.827468
C	-0.999798	2.526391	-0.979294
C	1.423533	-1.817530	2.302166
C	1.346447	2.042218	-0.804286
C	0.264570	2.860330	-0.526410
C	4.869734	-1.731477	1.170920
C	4.061917	-0.381153	2.995445
C	6.167599	-1.567377	1.630077
C	5.362790	-0.208831	3.443119
C	6.416965	-0.802251	2.761998
C	-0.734012	-0.868041	1.339481
H	-6.209041	1.751963	-0.891876
H	-6.241044	-0.016858	-0.927629
H	-7.576119	0.909981	-1.599411
H	-7.175747	2.248204	-3.832950
H	-5.805354	3.051040	-3.086138
H	-5.594149	2.153189	-4.596599
H	-6.185015	-1.257159	-3.151081
H	-5.918856	-0.361380	-4.655123
H	-7.452073	-0.219114	-3.799472
H	-2.218461	0.001131	-2.758496
H	1.844074	-0.948891	-2.361142
H	3.009836	0.382539	-2.430806
H	-1.842058	3.158880	-0.757034
H	2.339851	2.287242	-0.453599
H	0.399174	3.767052	0.048461
H	4.684605	-2.337005	0.293277
H	3.242225	0.081701	3.530731
H	6.985776	-2.038199	1.101373
H	5.551663	0.386884	4.326347
H	7.431576	-0.671413	3.114474
H	-0.289432	0.106193	1.158974
H	-0.852434	-1.398157	0.399694
H	-1.704553	-0.738362	1.806765

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	1.461226
O1	C15	1.324610
O2	C20	1.425668
O2	N7	1.348783
O3	C15	1.212607
N4	C15	1.363090
N4	C16	1.388915
N4	H40	1.011152
N5	C17	1.325140
N5	C16	1.329097
N6	C22	1.340766
N6	C30	1.450592
N6	N9	1.322584
N7	C18	1.275055
N8	C22	1.313995
N8	N10	1.326419
N9	N10	1.276330
C11	C14	1.521891
C11	C13	1.521517
C11	C12	1.521671
C12	H33	1.090092
C12	H31	1.087514
C12	H32	1.090707
C13	H36	1.090793
C13	H34	1.090153
C13	H35	1.087592
C14	H38	1.090954
C14	H39	1.089486
C14	H37	1.091004
C16	C21	1.393998
C17	C20	1.504164
C17	C23	1.387434
C18	C19	1.476761
C18	C22	1.458723
C19	C25	1.393220
C19	C26	1.393182
C20	H42	1.090442
C20	H41	1.091741
C21	H43	1.076496
C21	C24	1.383924
C23	H44	1.081605
C23	C24	1.384551
C24	H45	1.082007
C25	C27	1.386437
C25	H46	1.082217
C26	C28	1.386498
C26	H47	1.082894
C27	C29	1.388829
C27	H48	1.081950
C28	H49	1.081962
C28	C29	1.388293
C29	H50	1.082032
C30	H51	1.085986
C30	H53	1.084952
C30	H52	1.085471

Solvation input


CPCM Dielectric	-0.04738441Eh
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	-1384.99763562	Eh
Nuclear Repulsion	2821.00665647	Eh
Electronic Energy	-4206.00429209	Eh
One Electron Energy	-7491.20394870	Eh
Two Electron Energy	3285.19965661	Eh
Potential Energy	-2764.22260381	Eh
Kinetic Energy	1379.22496819	Eh
Virial Ratio	2.00418544
Dispersion correction	-0.026677159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.95959	27.84914	-0.11045
y	10.48027	-8.75820	1.72207
z	-18.08065	15.35246	-2.72819
μ [Debye]			8.20523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99763562	Eh
Final Single Point Energy	-1385.02431278
CPCM Dielectric	-0.04738441	Eh
Nuclear Repulsion	2821.00665647	Eh
Dispersion correction	-0.026677159	Eh

Report data

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