picarbutrazox_E_CONF90_gas

Title:	picarbutrazox_E_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401412
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_CONF90_gas
O	-4.492518	1.017282	-2.793240
O	2.853357	-0.441204	-0.649218
O	-3.878640	2.696456	-1.404996
N	-2.394032	1.143673	-2.180635
N	-0.194419	0.722693	-1.883135
N	0.265975	-2.271793	2.019931
N	2.036476	-1.150298	0.158704
N	1.936200	-2.920292	3.198807
N	-0.196032	-3.041008	2.996485
N	0.806517	-3.417293	3.687632
C	-5.902043	1.362404	-2.862757
C	-6.476252	0.274671	-3.761802
C	-6.550932	1.292585	-1.485236
C	-6.094366	2.728585	-3.510016
C	-3.631223	1.718775	-2.063114
C	-1.211450	1.511167	-1.555517
C	0.996137	0.943261	-1.348410
C	2.529520	-1.475916	1.288727
C	3.887774	-1.191469	1.792874
C	2.100575	0.007065	-1.762733
C	-1.083341	2.571915	-0.658176
C	1.601705	-2.205415	2.151485
C	1.233743	1.969149	-0.444587
C	0.166975	2.784948	-0.106675
C	5.015102	-1.453955	1.018372
C	4.047281	-0.650568	3.066339
C	6.279205	-1.178974	1.512956
C	5.311259	-0.357981	3.549535
C	6.430191	-0.624149	2.775157
C	-0.646293	-1.661007	1.079105
H	-7.546280	0.431045	-3.896195
H	-6.335119	-0.715657	-3.327405
H	-6.010217	0.285819	-4.747595
H	-6.210582	2.084059	-0.822595
H	-7.631713	1.390565	-1.594095
H	-6.356763	0.330314	-1.008909
H	-5.594166	2.776029	-4.478322
H	-5.724608	3.538844	-2.886174
H	-7.158011	2.898266	-3.681828
H	-2.301978	0.335979	-2.777681
H	1.676033	-0.833146	-2.317626
H	2.824444	0.515644	-2.402526
H	-1.921202	3.198182	-0.402830
H	2.215610	2.118798	-0.017151
H	0.304508	3.597914	0.594310
H	4.911155	-1.891109	0.035388
H	3.182050	-0.460051	3.686464
H	7.149482	-1.399893	0.909588
H	5.421571	0.066734	4.538166
H	7.418766	-0.406654	3.157470
H	-0.519809	-2.080780	0.085357
H	-1.651998	-1.852541	1.440373
H	-0.473009	-0.589151	1.022863

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	1.329288
O1	C11	1.452826
O2	C20	1.416877
O2	N7	1.350128
O3	C15	1.204240
N4	H40	1.008617
N4	C15	1.369378
N4	C16	1.387200
N5	C17	1.323633
N5	C16	1.327922
N6	C22	1.343833
N6	N9	1.326198
N6	C30	1.445837
N7	C18	1.275175
N8	N10	1.327458
N8	C22	1.311419
N9	N10	1.274511
C11	C13	1.524302
C11	C14	1.523937
C11	C12	1.523536
C12	H33	1.090459
C12	H31	1.089713
C12	H32	1.090582
C13	H35	1.090659
C13	H34	1.086905
C13	H36	1.091125
C14	H38	1.087391
C14	H39	1.090712
C14	H37	1.090902
C16	C21	1.395285
C17	C20	1.505958
C17	C23	1.387732
C18	C19	1.476458
C18	C22	1.461972
C19	C26	1.392742
C19	C25	1.392703
C20	H42	1.091776
C20	H41	1.092747
C21	H43	1.076765
C21	C24	1.383050
C23	H44	1.081277
C23	C24	1.384813
C24	H45	1.082224
C25	C27	1.384985
C25	H46	1.080817
C26	C28	1.384459
C26	H47	1.081423
C27	C29	1.387004
C27	H48	1.081776
C28	C29	1.386548
C28	H49	1.081639
C29	H50	1.082011
C30	H51	1.086160
C30	H52	1.085653
C30	H53	1.087228

Total SCF energy

	Value	Units
Total Energy	-1384.97179708	Eh
Nuclear Repulsion	2804.44443905	Eh
Electronic Energy	-4189.41623613	Eh
One Electron Energy	-7457.72728586	Eh
Two Electron Energy	3268.31104974	Eh
Potential Energy	-2764.26963477	Eh
Kinetic Energy	1379.29783770	Eh
Virial Ratio	2.00411366
Dispersion correction	-0.026045580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.99885	28.65715	-0.34170
y	13.07950	-11.63439	1.44511
z	-17.72532	15.77011	-1.95521
μ [Debye]			6.24059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97179708	Eh
Final Single Point Energy	-1384.99784266
Nuclear Repulsion	2804.44443905	Eh
Dispersion correction	-0.026045580	Eh

Report data

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