picarbutrazox_E_CONF237_gas

Title:	picarbutrazox_E_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401534
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_CONF237_gas
O	-5.505169	0.804241	0.325666
O	1.706591	-1.417866	-1.676091
O	-4.627483	-0.210965	2.150861
N	-3.605180	-0.253455	0.107404
N	-1.651022	-1.014790	-0.720842
N	4.628134	-1.494360	-1.820338
N	1.858150	-0.155526	-1.202726
N	4.676358	-1.432949	0.319181
N	5.547595	-2.357686	-1.414232
N	5.563522	-2.311908	-0.141227
C	-6.703856	1.312275	0.963819
C	-7.582454	0.168767	1.458120
C	-6.357425	2.285167	2.084707
C	-7.401726	2.055696	-0.168879
C	-4.596063	0.089819	0.985343
C	-2.416568	-0.923666	0.358853
C	-0.471442	-1.606429	-0.631154
C	3.018714	0.085256	-0.735266
C	3.267312	1.414511	-0.151985
C	0.329657	-1.660189	-1.905019
C	-2.034096	-1.434883	1.598976
C	4.085770	-0.928937	-0.734848
C	0.011345	-2.145267	0.552182
C	-0.797306	-2.049349	1.673023
C	4.552086	1.814490	0.205673
C	2.202825	2.297127	0.050544
C	4.770435	3.072707	0.747510
C	2.425508	3.547818	0.592651
C	3.710967	3.942120	0.943009
C	4.340940	-1.312837	-3.221409
H	-7.779930	-0.546602	0.658320
H	-8.543287	0.568091	1.785314
H	-7.138816	-0.361344	2.297657
H	-5.900525	1.791127	2.938506
H	-5.681692	3.064725	1.729922
H	-7.269266	2.774534	2.429505
H	-7.639849	1.386342	-0.996226
H	-6.780359	2.865869	-0.552350
H	-8.334496	2.490533	0.189263
H	-3.692783	0.060418	-0.846954
H	0.292052	-2.657381	-2.348735
H	-0.082238	-0.945192	-2.621358
H	-2.669173	-1.348136	2.464542
H	0.985427	-2.611761	0.602120
H	-0.461156	-2.452836	2.619117
H	5.391985	1.145275	0.079286
H	1.199274	1.991644	-0.210901
H	5.774053	3.367487	1.022949
H	1.590736	4.217556	0.751193
H	3.881670	4.920650	1.371883
H	3.884507	-0.338791	-3.375794
H	5.272355	-1.364407	-3.777789
H	3.661457	-2.084532	-3.575049

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	1.331182
O1	C11	1.449893
O2	N7	1.356668
O2	C20	1.416713
O3	C15	1.204114
N4	C15	1.367649
N4	H40	1.008459
N4	C16	1.387519
N5	C17	1.322683
N5	C16	1.326690
N6	C22	1.338712
N6	N9	1.325014
N6	C30	1.441676
N7	C18	1.274129
N8	N10	1.331016
N8	C22	1.309122
N9	N10	1.273927
C11	C12	1.524427
C11	C14	1.524041
C11	C13	1.524114
C12	H32	1.090741
C12	H31	1.091068
C12	H33	1.087499
C13	H35	1.090962
C13	H34	1.087109
C13	H36	1.090789
C14	H38	1.090655
C14	H39	1.089683
C14	H37	1.090523
C16	C21	1.394824
C17	C23	1.386980
C17	C20	1.505783
C18	C19	1.472731
C18	C22	1.472140
C19	C25	1.392317
C19	C26	1.397556
C20	H41	1.092103
C20	H42	1.092712
C21	C24	1.383004
C21	H43	1.077057
C23	H44	1.081178
C23	C24	1.385425
C24	H45	1.082078
C25	H46	1.081320
C25	C27	1.387218
C26	C28	1.381194
C26	H47	1.081105
C27	H48	1.081670
C27	C29	1.384403
C28	H49	1.081910
C28	C29	1.389471
C29	H50	1.081940
C30	H51	1.086707
C30	H52	1.086164
C30	H53	1.087323

Total SCF energy

	Value	Units
Total Energy	-1384.97103805	Eh
Nuclear Repulsion	2774.75360135	Eh
Electronic Energy	-4159.72463941	Eh
One Electron Energy	-7398.57596438	Eh
Two Electron Energy	3238.85132498	Eh
Potential Energy	-2764.26760923	Eh
Kinetic Energy	1379.29657117	Eh
Virial Ratio	2.00411403
Dispersion correction	-0.025070217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.35163	35.84633	-1.50529
y	15.04950	-13.72260	1.32690
z	2.28462	-3.76390	-1.47928
μ [Debye]			6.33660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97103805	Eh
Final Single Point Energy	-1384.99610827
Nuclear Repulsion	2774.75360135	Eh
Dispersion correction	-0.025070217	Eh

Report data

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