picarbutrazox_Z_CONF74_gas

Title:	picarbutrazox_Z_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401017
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_CONF74_gas
O	-4.480751	0.169289	0.417109
O	1.832948	-1.784168	-1.161933
O	-3.905749	-0.489339	2.506861
N	-2.624989	-0.955691	0.671692
N	-0.640366	-1.959284	0.289430
N	1.238367	0.735067	-2.655375
N	2.562018	-0.977743	-0.355623
N	3.261085	0.573088	-3.337389
N	1.249024	1.012418	-3.951611
N	2.455376	0.910911	-4.343785
C	-5.737552	0.806407	0.768440
C	-5.510579	1.973828	1.721364
C	-6.243801	1.321302	-0.572995
C	-6.718149	-0.210808	1.339565
C	-3.708140	-0.424246	1.321351
C	-1.542749	-1.640055	1.203653
C	0.454966	-2.614416	0.651979
C	2.899535	0.119088	-0.908132
C	3.679004	1.087665	-0.117488
C	1.430216	-2.935822	-0.448334
C	-1.401794	-1.977767	2.553278
C	2.492748	0.457806	-2.284296
C	0.695630	-2.989058	1.961469
C	-0.259984	-2.662967	2.914635
C	4.390418	2.112851	-0.737558
C	3.705404	0.989954	1.275921
C	5.116371	3.018630	0.021650
C	4.428451	1.897713	2.026602
C	5.135942	2.917716	1.402668
C	0.023322	0.760006	-1.877762
H	-5.194767	1.650012	2.709963
H	-6.441486	2.530844	1.833572
H	-4.763673	2.663172	1.324948
H	-5.546798	2.034954	-1.013728
H	-6.392809	0.506320	-1.282083
H	-7.199313	1.827734	-0.439724
H	-7.697431	0.256632	1.448353
H	-6.414502	-0.578450	2.316886
H	-6.834614	-1.061424	0.666613
H	-2.582468	-0.846199	-0.329735
H	2.301335	-3.462426	-0.048839
H	0.957735	-3.574057	-1.196350
H	-2.151325	-1.714395	3.280363
H	1.604543	-3.508928	2.230343
H	-0.112425	-2.938708	3.950514
H	4.403096	2.193675	-1.816003
H	3.148044	0.203317	1.765966
H	5.669328	3.804963	-0.474482
H	4.434947	1.814492	3.105344
H	5.698219	3.629408	1.992693
H	-0.757809	1.184506	-2.500456
H	-0.250102	-0.244516	-1.562638
H	0.157959	1.384668	-0.996970

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	1.452206
O1	C15	1.329235
O2	C20	1.413408
O2	N7	1.353514
O3	C15	1.203628
N4	C15	1.370294
N4	C16	1.386571
N4	H40	1.008292
N5	C16	1.323634
N5	C17	1.326798
N6	C30	1.442788
N6	C22	1.337178
N6	N9	1.325619
N7	C18	1.273665
N8	N10	1.332713
N8	C22	1.308677
N9	N10	1.272552
C11	C14	1.523969
C11	C12	1.523960
C11	C13	1.523435
C12	H33	1.090967
C12	H31	1.087162
C12	H32	1.090617
C13	H34	1.090577
C13	H36	1.089604
C13	H35	1.090507
C14	H37	1.090563
C14	H38	1.087437
C14	H39	1.090860
C16	C21	1.398358
C17	C20	1.505026
C17	C23	1.383127
C18	C22	1.474460
C18	C19	1.473374
C19	C25	1.393414
C19	C26	1.397080
C20	H41	1.093506
C20	H42	1.090922
C21	C24	1.379785
C21	H43	1.076947
C23	H44	1.081055
C23	C24	1.388546
C24	H45	1.082059
C25	C27	1.387026
C25	H46	1.081544
C26	C28	1.382152
C26	H47	1.081477
C27	C29	1.384838
C27	H48	1.081771
C28	H49	1.081967
C28	C29	1.389332
C29	H50	1.082031
C30	H53	1.088175
C30	H51	1.085409
C30	H52	1.087717

Total SCF energy

	Value	Units
Total Energy	-1384.97179965	Eh
Nuclear Repulsion	2847.33285047	Eh
Electronic Energy	-4232.30465012	Eh
One Electron Energy	-7543.25673811	Eh
Two Electron Energy	3310.95208799	Eh
Potential Energy	-2764.27243720	Eh
Kinetic Energy	1379.30063756	Eh
Virial Ratio	2.00411162
Dispersion correction	-0.026198912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.23550	30.64596	-1.58954
y	7.82295	-7.95404	-0.13109
z	14.07747	-12.02828	2.04918
μ [Debye]			6.60035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97179965	Eh
Final Single Point Energy	-1384.99799856
Nuclear Repulsion	2847.33285047	Eh
Dispersion correction	-0.026198912	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License