picarbutrazox_Z_CONF88_gas

Title:	picarbutrazox_Z_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401011
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_Z_CONF88_gas
O	-4.358365	0.331753	0.106365
O	2.025261	-1.571320	1.311741
O	-4.130702	-0.938507	-1.753405
N	-2.595337	-0.954934	-0.061605
N	-0.605561	-1.962330	0.301257
N	1.693010	1.210724	2.352831
N	2.537073	-0.963684	0.215980
N	3.823108	1.185137	2.564451
N	1.988009	1.762321	3.521668
N	3.255172	1.739269	3.635059
C	-5.643701	0.913744	-0.242206
C	-5.940911	1.822178	0.943811
C	-5.540571	1.740504	-1.518457
C	-6.715773	-0.163904	-0.352145
C	-3.749469	-0.550310	-0.679735
C	-1.641802	-1.854461	-0.515714
C	0.390372	-2.780309	-0.012949
C	2.944362	0.222333	0.437416
C	3.491930	0.991882	-0.693827
C	1.533671	-2.848318	0.963675
C	-1.748024	-2.588812	-1.700890
C	2.840500	0.850768	1.767441
C	0.389440	-3.543945	-1.166349
C	-0.708204	-3.441295	-2.009731
C	3.211798	0.597125	-2.004411
C	4.282631	2.119065	-0.480962
C	3.712381	1.316863	-3.072900
C	4.783749	2.835433	-1.557858
C	4.499115	2.440812	-2.854281
C	0.331906	1.084067	1.892017
H	-6.001240	1.256235	1.874049
H	-6.896867	2.323824	0.796022
H	-5.175760	2.590722	1.058956
H	-6.470579	2.291465	-1.663457
H	-4.734411	2.472128	-1.447485
H	-5.376490	1.126129	-2.400065
H	-7.691291	0.312102	-0.458941
H	-6.748239	-0.777458	0.549468
H	-6.567157	-0.813330	-1.211241
H	-2.385976	-0.560891	0.842353
H	1.200100	-3.282981	1.907495
H	2.337809	-3.474112	0.565730
H	-2.603187	-2.491516	-2.347855
H	1.223681	-4.189076	-1.404440
H	-0.751893	-4.023119	-2.920964
H	2.591515	-0.271400	-2.178917
H	4.531990	2.428343	0.524835
H	3.482450	1.004077	-4.082790
H	5.401503	3.704792	-1.376864
H	4.886298	3.004675	-3.692587
H	0.221315	1.557919	0.918345
H	0.051295	0.036341	1.811182
H	-0.305906	1.589922	2.610139

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	1.453377
O1	C15	1.329189
O2	N7	1.353464
O2	C20	1.411926
O3	C15	1.203662
N4	C15	1.370338
N4	H40	1.008088
N4	C16	1.387297
N5	C16	1.323961
N5	C17	1.326536
N6	N9	1.325694
N6	C30	1.442566
N6	C22	1.337529
N7	C18	1.273403
N8	N10	1.332597
N8	C22	1.308643
N9	N10	1.272435
C11	C13	1.524134
C11	C12	1.523228
C11	C14	1.524057
C12	H33	1.090584
C12	H32	1.089652
C12	H31	1.090538
C13	H35	1.090965
C13	H36	1.087020
C13	H34	1.090641
C14	H38	1.091058
C14	H39	1.087146
C14	H37	1.090698
C16	C21	1.398283
C17	C23	1.383283
C17	C20	1.505175
C18	C22	1.474681
C18	C19	1.473685
C19	C25	1.397118
C19	C26	1.393220
C20	H42	1.093900
C20	H41	1.091328
C21	C24	1.379614
C21	H43	1.076724
C23	H44	1.081129
C23	C24	1.388039
C24	H45	1.082023
C25	H46	1.081452
C25	C27	1.382127
C26	H47	1.081416
C26	C28	1.387086
C27	H48	1.081934
C27	C29	1.389247
C28	H49	1.081741
C28	C29	1.384722
C29	H50	1.081947
C30	H51	1.088487
C30	H52	1.087661
C30	H53	1.085538

Total SCF energy

	Value	Units
Total Energy	-1384.97151058	Eh
Nuclear Repulsion	2854.66350595	Eh
Electronic Energy	-4239.63501653	Eh
One Electron Energy	-7557.94236420	Eh
Two Electron Energy	3318.30734767	Eh
Potential Energy	-2764.27146873	Eh
Kinetic Energy	1379.29995815	Eh
Virial Ratio	2.00411191
Dispersion correction	-0.026196485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.17046	32.16530	-2.00516
y	6.00494	-6.54543	-0.54049
z	-11.14322	9.53238	-1.61083
μ [Debye]			6.68042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97151058	Eh
Final Single Point Energy	-1384.99770707
Nuclear Repulsion	2854.66350595	Eh
Dispersion correction	-0.026196485	Eh

Report data

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