picarbutrazox_Z_CONF127_gas

Title:	picarbutrazox_Z_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401078
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_CONF127_gas
O	-3.999115	0.584167	0.062112
O	2.169063	-1.554890	1.204078
O	-4.313314	-1.317340	-1.127727
N	-2.413791	-0.921237	0.080174
N	-0.446538	-1.978203	0.417928
N	1.904728	1.221225	2.293546
N	2.449560	-0.937042	0.031876
N	4.039107	1.243700	2.130098
N	2.386858	1.773397	3.398714
N	3.654907	1.776790	3.289748
C	-5.263903	1.213275	-0.276353
C	-5.359193	1.465614	-1.776354
C	-6.437256	0.386768	0.235918
C	-5.197086	2.539380	0.470843
C	-3.657251	-0.613011	-0.405339
C	-1.628102	-2.033267	-0.182255
C	0.421966	-2.960079	0.235390
C	2.829267	0.269486	0.180645
C	3.131380	1.063563	-1.022570
C	1.737345	-2.871375	0.967715
C	-2.016640	-3.105175	-0.988196
C	2.939561	0.893852	1.512736
C	0.144104	-4.061214	-0.558066
C	-1.101223	-4.124336	-1.164033
C	3.841672	2.258802	-0.932629
C	2.695068	0.627696	-2.276295
C	4.110201	3.001764	-2.072656
C	2.965992	1.372551	-3.408558
C	3.673532	2.564348	-3.311735
C	0.486921	1.095902	2.060957
H	-4.484503	2.008500	-2.137869
H	-6.234776	2.082543	-1.981538
H	-5.458710	0.546096	-2.347863
H	-6.326851	0.168481	1.299160
H	-7.358605	0.957262	0.113135
H	-6.551752	-0.550695	-0.302667
H	-6.106051	3.112644	0.290798
H	-4.351186	3.142237	0.138390
H	-5.106745	2.385956	1.546862
H	-1.970945	-0.244787	0.681093
H	1.636916	-3.311920	1.962325
H	2.502553	-3.439519	0.429558
H	-2.984900	-3.134108	-1.458558
H	0.879744	-4.840673	-0.704266
H	-1.360707	-4.968962	-1.788717
H	4.211663	2.604269	0.022941
H	2.134954	-0.293987	-2.355164
H	4.667865	3.924743	-1.986667
H	2.618336	1.025398	-4.372559
H	3.880687	3.147687	-4.199146
H	-0.020788	1.290638	3.001227
H	0.159220	1.824941	1.320260
H	0.252503	0.090072	1.717202

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	1.452592
O1	C15	1.329893
O2	C20	1.405482
O2	N7	1.354427
O3	C15	1.203471
N4	C15	1.370007
N4	H40	1.007373
N4	C16	1.386646
N5	C16	1.326403
N5	C17	1.323518
N6	N9	1.326175
N6	C30	1.442214
N6	C22	1.337055
N7	C18	1.273585
N8	N10	1.332885
N8	C22	1.308637
N9	N10	1.272727
C11	C13	1.523907
C11	C12	1.524060
C11	C14	1.523588
C12	H32	1.090572
C12	H33	1.087216
C12	H31	1.091101
C13	H35	1.090607
C13	H36	1.087207
C13	H34	1.091019
C14	H39	1.090650
C14	H37	1.089617
C14	H38	1.090646
C16	C21	1.396241
C17	C20	1.508108
C17	C23	1.385380
C18	C19	1.472942
C18	C22	1.475284
C19	C25	1.393270
C19	C26	1.397202
C20	H41	1.092435
C20	H42	1.094506
C21	H43	1.076850
C21	C24	1.381158
C23	C24	1.386369
C23	H44	1.081710
C24	H45	1.082107
C25	H46	1.081367
C25	C27	1.386997
C26	H47	1.081410
C26	C28	1.382110
C27	H48	1.081792
C27	C29	1.384677
C28	C29	1.389377
C28	H49	1.081979
C29	H50	1.081987
C30	H52	1.089733
C30	H53	1.088491
C30	H51	1.086185

Total SCF energy

	Value	Units
Total Energy	-1384.97080685	Eh
Nuclear Repulsion	2866.22008487	Eh
Electronic Energy	-4251.19089172	Eh
One Electron Energy	-7581.03246919	Eh
Two Electron Energy	3329.84157747	Eh
Potential Energy	-2764.25928047	Eh
Kinetic Energy	1379.28847362	Eh
Virial Ratio	2.00411976
Dispersion correction	-0.026042205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.63366	31.54913	-2.08453
y	7.60571	-8.07262	-0.46691
z	-10.43378	9.03357	-1.40021
μ [Debye]			6.49222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97080685	Eh
Final Single Point Energy	-1384.99684906
Nuclear Repulsion	2866.22008487	Eh
Dispersion correction	-0.026042205	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License