picarbutrazox_E_CONF240_gas

Title:	picarbutrazox_E_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401532
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_CONF240_gas
O	-4.683228	2.094281	-3.200439
O	2.402610	-0.210391	-0.284711
O	-4.594615	2.748419	-1.035427
N	-2.860596	1.672466	-2.063576
N	-0.798778	0.979677	-1.461708
N	1.111390	-3.338407	2.144512
N	1.958100	-1.236765	0.470885
N	3.063442	-3.428175	3.025881
N	1.109514	-4.308896	3.049287
N	2.274894	-4.351274	3.561244
C	-6.035841	2.552552	-3.461692
C	-6.148546	4.061869	-3.280052
C	-6.240975	2.188516	-4.926877
C	-7.038425	1.800734	-2.594332
C	-4.110834	2.228311	-2.007490
C	-1.900700	1.599316	-1.065436
C	0.217382	0.846451	-0.621636
C	2.810804	-1.682125	1.309914
C	4.188704	-1.182445	1.514170
C	1.417467	0.161941	-1.221317
C	-2.052107	2.111803	0.225268
C	2.339851	-2.792125	2.135647
C	0.180528	1.329190	0.676113
C	-0.984143	1.962307	1.087499
C	4.425545	0.165290	1.770967
C	5.265132	-2.062022	1.444192
C	5.718872	0.625477	1.952503
C	6.558953	-1.595535	1.609911
C	6.788776	-0.252621	1.866095
C	-0.089250	-3.046789	1.394883
H	-5.386921	4.583458	-3.861550
H	-6.059531	4.363799	-2.239627
H	-7.121860	4.394922	-3.642517
H	-5.521467	2.699639	-5.567412
H	-6.139799	1.114624	-5.087657
H	-7.240576	2.481449	-5.246869
H	-6.917106	0.721765	-2.702251
H	-8.050279	2.050036	-2.916177
H	-6.951818	2.057459	-1.541360
H	-2.568113	1.257035	-2.934853
H	1.086012	-0.700875	-1.806271
H	1.923410	0.846870	-1.904780
H	-2.958944	2.602815	0.535214
H	1.019381	1.223611	1.347786
H	-1.060774	2.348474	2.095590
H	3.600331	0.860355	1.844285
H	5.094817	-3.114173	1.264762
H	5.890690	1.673106	2.160271
H	7.388302	-2.287098	1.547619
H	7.799520	0.108800	2.001993
H	0.066451	-3.225671	0.334433
H	-0.865742	-3.706100	1.769968
H	-0.384727	-2.009843	1.529885

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	1.329935
O1	C11	1.451836
O2	C20	1.409386
O2	N7	1.349799
O3	C15	1.203936
N4	C16	1.386735
N4	H40	1.008590
N4	C15	1.369381
N5	C16	1.324846
N5	C17	1.325161
N6	C30	1.445172
N6	C22	1.344477
N6	N9	1.326827
N7	C18	1.276487
N8	C22	1.311739
N8	N10	1.326851
N9	N10	1.273580
C11	C12	1.524380
C11	C13	1.523604
C11	C14	1.524047
C12	H32	1.087000
C12	H33	1.090709
C12	H31	1.090994
C13	H36	1.089682
C13	H34	1.090515
C13	H35	1.090564
C14	H38	1.090681
C14	H37	1.091118
C14	H39	1.087271
C16	C21	1.396955
C17	C20	1.506113
C17	C23	1.385116
C18	C19	1.479868
C18	C22	1.461414
C19	C26	1.391851
C19	C25	1.392274
C20	H41	1.093840
C20	H42	1.091892
C21	H43	1.076807
C21	C24	1.380702
C23	H44	1.079799
C23	C24	1.387996
C24	H45	1.082241
C25	H46	1.081420
C25	C27	1.384710
C26	H47	1.080844
C26	C28	1.385296
C27	H48	1.081765
C27	C29	1.386801
C28	H49	1.081647
C28	C29	1.386314
C29	H50	1.081987
C30	H51	1.086644
C30	H52	1.085504
C30	H53	1.086641

Total SCF energy

	Value	Units
Total Energy	-1384.97181721	Eh
Nuclear Repulsion	2736.83481414	Eh
Electronic Energy	-4121.80663134	Eh
One Electron Energy	-7322.45417762	Eh
Two Electron Energy	3200.64754628	Eh
Potential Energy	-2764.25977052	Eh
Kinetic Energy	1379.28795331	Eh
Virial Ratio	2.00412087
Dispersion correction	-0.024867674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.48340	30.52148	-0.96191
y	18.72346	-17.22970	1.49375
z	-21.63527	19.62771	-2.00756
μ [Debye]			6.81414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97181721	Eh
Final Single Point Energy	-1384.99668488
Nuclear Repulsion	2736.83481414	Eh
Dispersion correction	-0.024867674	Eh

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