picarbutrazox_E_CONF241_water

Title:	picarbutrazox_E_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401211
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_CONF241_water
O	-4.604605	1.342801	-2.519183
O	2.643770	-0.689973	-0.631343
O	-3.652546	3.190486	-1.625970
N	-2.476428	1.271223	-2.015943
N	-0.312615	0.640157	-1.830187
N	0.414592	-3.030421	2.032293
N	1.846517	-1.379898	0.209781
N	1.881014	-2.603791	3.536964
N	0.034402	-3.621911	3.152475
N	0.914849	-3.360791	4.037973
C	-5.949187	1.887600	-2.691253
C	-6.558041	2.263527	-1.348414
C	-5.937896	3.054398	-3.667872
C	-6.712115	0.717182	-3.294515
C	-3.599219	2.044517	-2.018197
C	-1.197713	1.601784	-1.586147
C	0.952672	0.815257	-1.474390
C	2.366865	-1.596872	1.353830
C	3.677304	-1.090379	1.817949
C	1.907725	-0.303340	-1.785147
C	-0.852677	2.792220	-0.947984
C	1.569279	-2.392688	2.277087
C	1.400792	1.967508	-0.844924
C	0.471073	2.958917	-0.581346
C	3.893024	0.282117	1.915265
C	4.694022	-1.976164	2.160589
C	5.117511	0.761559	2.354138
C	5.921299	-1.491700	2.589851
C	6.133923	-0.123662	2.689256
C	-0.388512	-3.147287	0.831382
H	-7.616406	2.483452	-1.490798
H	-6.099829	3.143345	-0.902266
H	-6.488250	1.436458	-0.640403
H	-5.456971	3.943734	-3.266597
H	-5.442899	2.781325	-4.600902
H	-6.967066	3.321657	-3.908803
H	-6.721268	-0.142919	-2.623485
H	-6.281737	0.408330	-4.248179
H	-7.745989	1.009646	-3.475120
H	-2.552214	0.345185	-2.414596
H	1.375549	-1.156855	-2.208565
H	2.662449	0.022352	-2.501829
H	-1.574452	3.562049	-0.735744
H	2.441143	2.090115	-0.575548
H	0.773222	3.873135	-0.087698
H	3.102088	0.977634	1.664171
H	4.530697	-3.043818	2.088286
H	5.276695	1.828578	2.435316
H	6.709910	-2.184935	2.850376
H	7.089718	0.253063	3.029040
H	0.204870	-3.558685	0.020206
H	-1.210765	-3.819447	1.053025
H	-0.781314	-2.178466	0.537993

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	1.324460
O1	C11	1.460929
O2	C20	1.422150
O2	N7	1.348740
O3	C15	1.212407
N4	C16	1.388923
N4	H40	1.011046
N4	C15	1.363323
N5	C16	1.329541
N5	C17	1.325972
N6	C22	1.341615
N6	C30	1.449421
N6	N9	1.322578
N7	C18	1.275417
N8	C22	1.314927
N8	N10	1.325720
N9	N10	1.275726
C11	C13	1.521621
C11	C12	1.521592
C11	C14	1.521796
C12	H32	1.087698
C12	H31	1.090310
C12	H33	1.090960
C13	H34	1.087763
C13	H36	1.090260
C13	H35	1.090933
C14	H38	1.090912
C14	H39	1.089518
C14	H37	1.090935
C16	C21	1.394073
C17	C20	1.503315
C17	C23	1.387343
C18	C19	1.479592
C18	C22	1.456664
C19	C26	1.391306
C19	C25	1.392749
C20	H42	1.090558
C20	H41	1.091321
C21	H43	1.076402
C21	C24	1.383664
C23	H44	1.081631
C23	C24	1.384465
C24	H45	1.082024
C25	H46	1.082761
C25	C27	1.386305
C26	H47	1.082491
C26	C28	1.387509
C27	H48	1.081878
C27	C29	1.388889
C28	H49	1.081830
C28	C29	1.388027
C29	H50	1.082090
C30	H51	1.085982
C30	H53	1.085811
C30	H52	1.084908

Solvation input


CPCM Dielectric	-0.04814451Eh
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	-1384.99710703	Eh
Nuclear Repulsion	2778.10095507	Eh
Electronic Energy	-4163.09806210	Eh
One Electron Energy	-7405.74743665	Eh
Two Electron Energy	3242.64937455	Eh
Potential Energy	-2764.22700787	Eh
Kinetic Energy	1379.22990084	Eh
Virial Ratio	2.00418147
Dispersion correction	-0.025156688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.64541	28.20998	-0.43544
y	13.58067	-12.84906	0.73161
z	-19.00677	15.85564	-3.15113
μ [Debye]			8.29673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99710703	Eh
Final Single Point Energy	-1385.02226372
CPCM Dielectric	-0.04814451	Eh
Nuclear Repulsion	2778.10095507	Eh
Dispersion correction	-0.025156688	Eh

Report data

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