picarbutrazox_E_CONF219_gas

Title:	picarbutrazox_E_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401542
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_CONF219_gas
O	-5.120878	2.371757	-1.490679
O	2.121592	0.767225	1.347598
O	-3.913415	1.504783	-3.199751
N	-3.005668	1.941609	-1.147809
N	-0.986236	1.684703	-0.176437
N	1.064204	-3.250877	1.229821
N	1.735895	-0.526394	1.372385
N	3.007630	-3.771847	1.969874
N	1.107706	-4.568925	1.378163
N	2.265697	-4.862094	1.819783
C	-6.389758	2.447359	-2.190755
C	-7.323930	3.032138	-1.138486
C	-6.296165	3.388032	-3.386322
C	-6.869455	1.059452	-2.599045
C	-4.019014	1.901486	-2.067909
C	-1.682808	1.555807	-1.297604
C	0.299319	1.370238	-0.164972
C	2.675017	-1.359077	1.598677
C	4.100557	-1.039036	1.831191
C	0.988992	1.588004	1.156191
C	-1.119951	1.078219	-2.482201
C	2.257846	-2.759714	1.605233
C	0.963716	0.905880	-1.289880
C	0.224491	0.759014	-2.453704
C	4.738989	-1.486409	2.984176
C	4.815665	-0.289010	0.901814
C	6.069412	-1.172627	3.209505
C	6.149860	0.008420	1.122237
C	6.777667	-0.426891	2.279913
C	-0.130224	-2.618151	0.718384
H	-6.988271	4.017059	-0.811785
H	-7.389844	2.385807	-0.262515
H	-8.327075	3.140470	-1.549999
H	-5.896968	4.359068	-3.089666
H	-5.676112	2.986356	-4.183984
H	-7.295223	3.554484	-3.791248
H	-6.257864	0.622554	-3.384713
H	-7.892574	1.127846	-2.971004
H	-6.877262	0.381523	-1.744241
H	-3.224180	2.278686	-0.222643
H	1.370948	2.609395	1.217242
H	0.263663	1.454424	1.963498
H	-1.704747	0.966501	-3.379695
H	2.016862	0.665975	-1.264227
H	0.700307	0.392857	-3.354162
H	4.199973	-2.085881	3.703824
H	4.336923	0.052887	-0.005758
H	6.555416	-1.521509	4.110668
H	6.699329	0.583429	0.389103
H	7.819027	-0.190171	2.453814
H	-0.587380	-1.986918	1.475308
H	0.101957	-2.002889	-0.146949
H	-0.814943	-3.411727	0.436010

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	1.329832
O1	C11	1.451165
O2	C20	1.411771
O2	N7	1.350121
O3	C15	1.203990
N4	C15	1.369330
N4	H40	1.008613
N4	C16	1.386088
N5	C16	1.326213
N5	C17	1.323507
N6	C22	1.344231
N6	N9	1.327083
N6	C30	1.445188
N7	C18	1.275351
N8	C22	1.311317
N8	N10	1.327264
N9	N10	1.273546
C11	C13	1.524141
C11	C12	1.523783
C11	C14	1.524171
C12	H31	1.090628
C12	H32	1.090602
C12	H33	1.089669
C13	H34	1.090997
C13	H35	1.087232
C13	H36	1.090774
C14	H39	1.091026
C14	H38	1.090781
C14	H37	1.087289
C16	C21	1.395768
C17	C23	1.386532
C17	C20	1.506168
C18	C19	1.479410
C18	C22	1.461458
C19	C26	1.391999
C19	C25	1.391802
C20	H41	1.092180
C20	H42	1.093476
C21	C24	1.382110
C21	H43	1.077016
C23	C24	1.386546
C23	H44	1.080430
C24	H45	1.082264
C25	C27	1.385373
C25	H46	1.080647
C26	C28	1.384604
C26	H47	1.081561
C27	C29	1.386322
C27	H48	1.081672
C28	H49	1.081682
C28	C29	1.387030
C29	H50	1.081993
C30	H51	1.086453
C30	H52	1.086856
C30	H53	1.085513

Total SCF energy

	Value	Units
Total Energy	-1384.97139592	Eh
Nuclear Repulsion	2760.11242133	Eh
Electronic Energy	-4145.08381725	Eh
One Electron Energy	-7368.99538666	Eh
Two Electron Energy	3223.91156940	Eh
Potential Energy	-2764.26919646	Eh
Kinetic Energy	1379.29780054	Eh
Virial Ratio	2.00411339
Dispersion correction	-0.025410589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87985	31.69029	-1.18956
y	18.94627	-16.63658	2.30969
z	-13.65739	13.21254	-0.44485
μ [Debye]			6.69976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97139592	Eh
Final Single Point Energy	-1384.99680651
Nuclear Repulsion	2760.11242133	Eh
Dispersion correction	-0.025410589	Eh

Report data

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