picarbutrazox_E_CONF451_water

Title:	picarbutrazox_E_CONF451_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401142
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_CONF451_water
O	-4.985917	1.941779	-0.647977
O	0.840008	-2.284027	0.211789
O	-3.533447	2.877921	-2.109834
N	-3.119349	0.885881	-1.069035
N	-1.491559	-0.679961	-1.140602
N	4.841553	-1.338750	-0.554507
N	2.089645	-1.899027	-0.110498
N	4.926576	-0.394139	1.368237
N	6.036656	-0.786842	-0.423156
N	6.072533	-0.228248	0.723001
C	-6.003120	2.990175	-0.676768
C	-6.575298	3.162593	-2.076381
C	-7.073943	2.441118	0.255043
C	-5.447014	4.292239	-0.119996
C	-3.862284	1.995349	-1.346639
C	-1.901107	0.492783	-1.607495
C	-0.348865	-1.195631	-1.581081
C	2.778235	-1.476397	0.876636
C	2.305602	-1.310138	2.268079
C	0.071741	-2.502116	-0.972551
C	-1.166099	1.224760	-2.541621
C	4.149479	-1.088994	0.566717
C	0.443868	-0.557353	-2.520859
C	0.018136	0.675089	-2.994157
C	2.963669	-1.956634	3.310373
C	1.210435	-0.493879	2.543941
C	2.529452	-1.789855	4.617068
C	0.787284	-0.320888	3.852764
C	1.443940	-0.968966	4.890533
C	4.497580	-2.061398	-1.762620
H	-5.886482	3.651364	-2.762155
H	-7.469392	3.784066	-2.013870
H	-6.872029	2.203256	-2.502923
H	-6.684530	2.280525	1.261340
H	-7.897043	3.151347	0.326046
H	-7.478729	1.497742	-0.114352
H	-4.729864	4.767925	-0.786737
H	-4.971083	4.133784	0.849022
H	-6.269529	4.993130	0.028317
H	-3.506704	0.226108	-0.408016
H	-0.797423	-3.069986	-0.645118
H	0.641480	-3.106297	-1.681071
H	-1.497440	2.180051	-2.911244
H	1.361943	-1.008366	-2.871195
H	0.608194	1.213185	-3.723898
H	3.813736	-2.593893	3.102970
H	0.699043	0.023132	1.742485
H	3.042916	-2.298758	5.421738
H	-0.056809	0.322644	4.062112
H	1.110433	-0.833179	5.910912
H	3.732434	-1.531037	-2.320971
H	5.397664	-2.140480	-2.363706
H	4.141980	-3.056875	-1.515166

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	1.324217
O1	C11	1.461049
O2	C20	1.428446
O2	N7	1.346732
O3	C15	1.212243
N4	H40	1.011084
N4	C15	1.363795
N4	C16	1.388733
N5	C16	1.327045
N5	C17	1.328792
N6	C30	1.449163
N6	C22	1.341077
N6	N9	1.322924
N7	C18	1.275620
N8	C22	1.314967
N8	N10	1.325544
N9	N10	1.275535
C11	C14	1.521387
C11	C12	1.521852
C11	C13	1.521971
C12	H33	1.091016
C12	H31	1.087957
C12	H32	1.090661
C13	H34	1.090902
C13	H35	1.089477
C13	H36	1.090992
C14	H39	1.090768
C14	H38	1.091153
C14	H37	1.088634
C16	C21	1.395929
C17	C20	1.501373
C17	C23	1.385282
C18	C19	1.478897
C18	C22	1.458232
C19	C26	1.393474
C19	C25	1.391900
C20	H42	1.091622
C20	H41	1.088639
C21	C24	1.381789
C21	H43	1.076563
C23	H44	1.081208
C23	C24	1.387145
C24	H45	1.081775
C25	H46	1.082464
C25	C27	1.387015
C26	H47	1.082199
C26	C28	1.386362
C27	H48	1.081721
C27	C29	1.388156
C28	C29	1.388584
C28	H49	1.081875
C29	H50	1.082053
C30	H52	1.085223
C30	H53	1.085661
C30	H51	1.085581

Solvation input


CPCM Dielectric	-0.05030381Eh
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	-1384.99648005	Eh
Nuclear Repulsion	2778.54968698	Eh
Electronic Energy	-4163.54616703	Eh
One Electron Energy	-7406.80944540	Eh
Two Electron Energy	3243.26327837	Eh
Potential Energy	-2764.22542004	Eh
Kinetic Energy	1379.22893999	Eh
Virial Ratio	2.00418171
Dispersion correction	-0.025084109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.02931	34.18728	-2.84202
y	13.25809	-14.78634	-1.52825
z	-3.62490	2.51187	-1.11303
μ [Debye]			8.67625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99648005	Eh
Final Single Point Energy	-1385.02156416
CPCM Dielectric	-0.05030381	Eh
Nuclear Repulsion	2778.54968698	Eh
Dispersion correction	-0.025084109	Eh

Report data

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