picarbutrazox_Z_CONF41_gas

Title:	picarbutrazox_Z_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401033
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_CONF41_gas
O	-3.129293	0.992294	0.330878
O	2.354730	-2.079956	-0.927494
O	-3.622609	-0.646230	1.811511
N	-1.722482	-0.665858	0.535286
N	0.059889	-2.026509	0.330498
N	1.695786	-0.050552	-2.989699
N	2.725662	-1.027247	-0.145916
N	0.085692	0.495450	-1.699888
N	0.619335	0.133466	-3.745436
N	-0.328990	0.459387	-2.965468
C	-4.304174	1.800353	0.566271
C	-5.570762	1.045524	0.178659
C	-4.356093	2.288264	2.010043
C	-4.094996	2.982178	-0.373104
C	-2.907061	-0.149442	0.976918
C	-1.098008	-1.827984	0.946705
C	0.793954	-3.079633	0.626498
C	2.266781	0.084757	-0.562431
C	2.667250	1.314547	0.142137
C	2.100776	-3.207203	-0.123776
C	-1.590439	-2.720627	1.902627
C	1.353770	0.167212	-1.718173
C	0.405658	-4.024049	1.564016
C	-0.812685	-3.825385	2.196043
C	3.811517	1.315149	0.943126
C	1.912326	2.481577	0.040343
C	4.185014	2.456347	1.628140
C	2.290241	3.621828	0.732816
C	3.425733	3.614807	1.526115
C	2.951267	-0.473367	-3.558525
H	-6.422359	1.726358	0.213091
H	-5.778411	0.215900	0.849968
H	-5.497609	0.661273	-0.839756
H	-4.560350	1.484505	2.712859
H	-3.417502	2.767512	2.292578
H	-5.147670	3.032024	2.111187
H	-4.014684	2.653481	-1.409682
H	-3.186682	3.530871	-0.121481
H	-4.935775	3.671994	-0.300787
H	-1.209132	-0.145936	-0.175871
H	2.928360	-3.376810	0.573656
H	2.062420	-4.053648	-0.812860
H	-2.533524	-2.552989	2.394870
H	1.028313	-4.878107	1.796442
H	-1.161619	-4.535862	2.934180
H	4.407757	0.416592	1.022134
H	1.011562	2.500696	-0.557494
H	5.076160	2.444354	2.241493
H	1.688918	4.517359	0.651994
H	3.721127	4.507129	2.061852
H	3.770165	-0.108871	-2.944098
H	2.999271	-1.558330	-3.609407
H	3.037888	-0.054509	-4.556331

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	1.445239
O1	C15	1.330532
O2	N7	1.362590
O2	C20	1.407530
O3	C15	1.206380
N4	C16	1.381944
N4	H40	1.019604
N4	C15	1.365632
N5	C16	1.326593
N5	C17	1.317398
N6	N9	1.328062
N6	C30	1.441724
N6	C22	1.334606
N7	C18	1.273032
N8	N10	1.332274
N8	C22	1.309999
N9	N10	1.270392
C11	C13	1.524871
C11	C14	1.524103
C11	C12	1.524551
C12	H33	1.090949
C12	H31	1.090843
C12	H32	1.087221
C13	H35	1.091081
C13	H36	1.090873
C13	H34	1.087060
C14	H38	1.090602
C14	H37	1.090406
C14	H39	1.089947
C16	C21	1.397529
C17	C23	1.386231
C17	C20	1.512273
C18	C19	1.472812
C18	C22	1.475170
C19	C25	1.396757
C19	C26	1.393640
C20	H42	1.092143
C20	H41	1.095479
C21	C24	1.382564
C21	H43	1.076947
C23	H44	1.082190
C23	C24	1.386826
C24	H45	1.082303
C25	C27	1.382417
C25	H46	1.081272
C26	C28	1.386546
C26	H47	1.081273
C27	H48	1.081890
C27	C29	1.388865
C28	H49	1.081710
C28	C29	1.385177
C29	H50	1.081901
C30	H52	1.087216
C30	H53	1.085616
C30	H51	1.086725

Total SCF energy

	Value	Units
Total Energy	-1384.97105359	Eh
Nuclear Repulsion	2982.34740654	Eh
Electronic Energy	-4367.31846013	Eh
One Electron Energy	-7814.88244054	Eh
Two Electron Energy	3447.56398041	Eh
Potential Energy	-2764.27570253	Eh
Kinetic Energy	1379.30464894	Eh
Virial Ratio	2.00410816
Dispersion correction	-0.027847940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.10417	16.99603	1.89187
y	12.34223	-12.30954	0.03269
z	6.49386	-6.43349	0.06037
μ [Debye]			4.81191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97105359	Eh
Final Single Point Energy	-1384.99890153
Nuclear Repulsion	2982.34740654	Eh
Dispersion correction	-0.027847940	Eh

Report data

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