picarbutrazox_Z_CONF337_gas

Title:	picarbutrazox_Z_CONF337_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401048
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_CONF337_gas
O	-5.996320	0.216537	1.641403
O	1.755810	-0.124060	0.214139
O	-5.622414	-1.448994	0.155014
N	-3.924688	-0.280163	1.142753
N	-1.672711	-0.269919	1.007883
N	2.879555	-0.168069	-2.445257
N	2.822860	0.615053	0.586272
N	4.441485	-1.411603	-1.672390
N	3.092098	-1.139010	-3.322287
N	4.021748	-1.870081	-2.850546
C	-7.444426	0.124665	1.642702
C	-7.855372	1.241844	2.593875
C	-8.015109	0.389767	0.254213
C	-7.897973	-1.222496	2.192270
C	-5.236976	-0.590094	0.905401
C	-2.788204	-0.849388	0.588468
C	-0.503251	-0.707503	0.564337
C	3.803581	0.509545	-0.223039
C	5.024707	1.288448	0.044352
C	0.687337	0.013915	1.130102
C	-2.790695	-1.910373	-0.319589
C	3.719416	-0.349691	-1.418536
C	-0.387771	-1.758641	-0.332499
C	-1.563001	-2.353038	-0.770387
C	6.197787	1.055751	-0.670203
C	5.015439	2.287063	1.022029
C	7.335758	1.805648	-0.411906
C	6.151596	3.031617	1.273376
C	7.317879	2.795033	0.556208
C	1.860209	0.828484	-2.665966
H	-8.940508	1.269742	2.688969
H	-7.526676	2.215212	2.227910
H	-7.435868	1.090936	3.589067
H	-7.801790	-0.414366	-0.445101
H	-9.098713	0.491386	0.326927
H	-7.626011	1.322420	-0.157206
H	-7.656154	-2.045853	1.524576
H	-8.980178	-1.209608	2.327713
H	-7.447834	-1.418748	3.166596
H	-3.727166	0.469532	1.787828
H	0.436227	1.066251	1.285147
H	0.963590	-0.410648	2.101969
H	-3.708105	-2.364017	-0.654537
H	0.574483	-2.109406	-0.675690
H	-1.521463	-3.175568	-1.472319
H	6.240826	0.272644	-1.413955
H	4.110095	2.480413	1.580435
H	8.240039	1.608475	-0.971745
H	6.127765	3.804328	2.030310
H	8.205860	3.380732	0.753353
H	0.884838	0.449538	-2.368430
H	2.091244	1.717384	-2.085625
H	1.846873	1.084899	-3.721061

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	1.451018
O1	C15	1.330021
O2	N7	1.350321
O2	C20	1.414093
O3	C15	1.203890
N4	H40	1.008553
N4	C15	1.369121
N4	C16	1.386667
N5	C17	1.325085
N5	C16	1.325148
N6	C30	1.442531
N6	C22	1.338846
N6	N9	1.325550
N7	C18	1.275904
N8	C22	1.309001
N8	N10	1.332078
N9	N10	1.273285
C11	C12	1.523711
C11	C13	1.524421
C11	C14	1.523999
C12	H32	1.090604
C12	H31	1.089652
C12	H33	1.090488
C13	H34	1.086819
C13	H35	1.090785
C13	H36	1.091102
C14	H39	1.091078
C14	H38	1.090724
C14	H37	1.087294
C16	C21	1.396518
C17	C23	1.386557
C17	C20	1.502676
C18	C22	1.474647
C18	C19	1.472867
C19	C25	1.393145
C19	C26	1.397559
C20	H41	1.092935
C20	H42	1.095945
C21	C24	1.380726
C21	H43	1.076858
C23	C24	1.387883
C23	H44	1.080162
C24	H45	1.082123
C25	C27	1.387098
C25	H46	1.080868
C26	H47	1.081133
C26	C28	1.381444
C27	C29	1.384358
C27	H48	1.081675
C28	C29	1.389431
C28	H49	1.081942
C29	H50	1.081859
C30	H53	1.085888
C30	H52	1.086424
C30	H51	1.087877

Total SCF energy

	Value	Units
Total Energy	-1384.97159861	Eh
Nuclear Repulsion	2714.86336916	Eh
Electronic Energy	-4099.83496777	Eh
One Electron Energy	-7278.37471287	Eh
Two Electron Energy	3178.53974510	Eh
Potential Energy	-2764.25822276	Eh
Kinetic Energy	1379.28662415	Eh
Virial Ratio	2.00412168
Dispersion correction	-0.024853088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.98721	37.55747	-1.42974
y	9.35064	-7.35979	1.99085
z	10.20919	-9.31072	0.89847
μ [Debye]			6.63546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97159861	Eh
Final Single Point Energy	-1384.9964517
Nuclear Repulsion	2714.86336916	Eh
Dispersion correction	-0.024853088	Eh

Report data

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