picarbutrazox_E_CONF217_gas

Title:	picarbutrazox_E_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401544
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_CONF217_gas
O	-4.702822	1.694361	-3.096121
O	2.561150	-0.370924	-0.543406
O	-4.370568	2.707834	-1.098653
N	-2.789577	1.382308	-2.081957
N	-0.663088	0.782556	-1.620795
N	0.934991	-3.133883	2.106968
N	2.046569	-1.341036	0.243789
N	2.845991	-3.316599	3.062183
N	0.832570	-4.054903	3.055931
N	1.973988	-4.151268	3.613769
C	-6.033538	2.220472	-3.339296
C	-6.009904	3.741923	-3.433679
C	-6.392149	1.621126	-4.693656
C	-7.013714	1.734971	-2.277716
C	-4.007130	2.003864	-2.005271
C	-1.725242	1.452609	-1.195865
C	0.438415	0.771964	-0.885635
C	2.774204	-1.656995	1.243812
C	4.094968	-1.092717	1.592667
C	1.595144	0.023781	-1.493428
C	-1.745504	2.138029	0.020378
C	2.199696	-2.678931	2.115251
C	0.535235	1.431642	0.329747
C	-0.588003	2.113457	0.774599
C	5.112937	-1.015492	0.645164
C	4.328404	-0.623789	2.882869
C	6.340709	-0.472254	0.983921
C	5.551939	-0.065282	3.213348
C	6.560369	0.011629	2.265252
C	-0.215480	-2.787239	1.303981
H	-5.263993	4.077267	-4.155790
H	-5.804827	4.214961	-2.476526
H	-6.982066	4.095225	-3.779458
H	-5.692942	1.940854	-5.467198
H	-6.388011	0.531074	-4.659161
H	-7.389989	1.942223	-4.991606
H	-8.025582	2.024460	-2.563403
H	-6.809349	2.161738	-1.298873
H	-6.994903	0.647308	-2.195542
H	-2.593168	0.833758	-2.905142
H	1.218104	-0.834979	-2.055496
H	2.131832	0.671379	-2.190291
H	-2.622366	2.665765	0.355496
H	1.449382	1.422866	0.905921
H	-0.562488	2.637300	1.721239
H	4.955936	-1.393524	-0.355271
H	3.555357	-0.698162	3.635443
H	7.128034	-0.426100	0.243460
H	5.719923	0.299745	4.217610
H	7.518693	0.440958	2.526046
H	-1.070063	-3.302004	1.731644
H	-0.382669	-1.713351	1.321074
H	-0.074237	-3.097736	0.272387

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	1.330313
O1	C11	1.451459
O2	C20	1.411206
O2	N7	1.351143
O3	C15	1.204000
N4	C15	1.369178
N4	C16	1.386690
N4	H40	1.008522
N5	C16	1.325786
N5	C17	1.324342
N6	C30	1.445176
N6	C22	1.344072
N6	N9	1.326386
N7	C18	1.276452
N8	C22	1.311868
N8	N10	1.327143
N9	N10	1.274090
C11	C12	1.524559
C11	C14	1.524273
C11	C13	1.523847
C12	H32	1.087181
C12	H31	1.091001
C12	H33	1.090635
C13	H34	1.090635
C13	H36	1.089753
C13	H35	1.090606
C14	H39	1.090925
C14	H38	1.087211
C14	H37	1.090549
C16	C21	1.396230
C17	C23	1.386255
C17	C20	1.505726
C18	C19	1.478015
C18	C22	1.460760
C19	C26	1.392482
C19	C25	1.392834
C20	H42	1.092262
C20	H41	1.093411
C21	C24	1.381760
C21	H43	1.076892
C23	H44	1.080610
C23	C24	1.387238
C24	H45	1.082215
C25	H46	1.080938
C25	C27	1.384662
C26	C28	1.384985
C26	H47	1.081435
C27	C29	1.387156
C27	H48	1.081801
C28	H49	1.081668
C28	C29	1.386266
C29	H50	1.081999
C30	H53	1.086528
C30	H51	1.085445
C30	H52	1.086959

Total SCF energy

	Value	Units
Total Energy	-1384.97264054	Eh
Nuclear Repulsion	2757.28493264	Eh
Electronic Energy	-4142.25757318	Eh
One Electron Energy	-7363.39592920	Eh
Two Electron Energy	3221.13835602	Eh
Potential Energy	-2764.26308786	Eh
Kinetic Energy	1379.29044732	Eh
Virial Ratio	2.00411965
Dispersion correction	-0.025155762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.26347	30.40931	-0.85415
y	18.12072	-16.53846	1.58225
z	-20.59316	18.63236	-1.96080
μ [Debye]			6.76225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97264054	Eh
Final Single Point Energy	-1384.9977963
Nuclear Repulsion	2757.28493264	Eh
Dispersion correction	-0.025155762	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License