picarbutrazox_Z_CONF235_gas

Title:	picarbutrazox_Z_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401055
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_CONF235_gas
O	-6.069405	0.407646	0.987513
O	1.459141	0.470634	-1.713978
O	-4.999808	-1.375127	1.885581
N	-3.934512	0.165686	0.575145
N	-1.879782	0.363405	-0.340201
N	3.940772	-0.646985	-2.850306
N	2.245017	1.015205	-0.752348
N	3.909974	-1.923163	-1.131958
N	4.222384	-1.876805	-3.258829
N	4.200649	-2.623923	-2.228660
C	-7.387818	0.101161	1.508275
C	-7.899664	-1.220332	0.946609
C	-7.390605	0.105609	3.032709
C	-8.238457	1.252197	0.984117
C	-5.014734	-0.371004	1.221180
C	-2.644378	-0.338618	0.481077
C	-0.624997	-0.012896	-0.545170
C	3.392808	0.464760	-0.677931
C	4.375916	0.996280	0.279580
C	0.111455	0.850213	-1.536241
C	-2.177968	-1.461024	1.169002
C	3.742807	-0.687337	-1.528765
C	-0.062119	-1.118298	0.069233
C	-0.868618	-1.835123	0.943269
C	5.595428	0.353570	0.480649
C	4.101132	2.164694	0.995522
C	6.521722	0.869067	1.375093
C	5.026655	2.672204	1.886639
C	6.242853	2.027809	2.079291
C	3.831117	0.449158	-3.779527
H	-7.344556	-2.075089	1.325525
H	-7.849869	-1.227054	-0.143352
H	-8.945754	-1.349486	1.227292
H	-6.975831	1.037063	3.421592
H	-8.418985	0.030407	3.389203
H	-6.830219	-0.726598	3.451613
H	-7.879054	2.212809	1.354942
H	-9.270667	1.132165	1.312433
H	-8.235740	1.283757	-0.106110
H	-4.083625	0.994161	0.019763
H	-0.356109	0.750696	-2.518018
H	0.044422	1.900322	-1.238775
H	-2.811981	-2.014437	1.840743
H	0.956110	-1.427426	-0.117263
H	-0.469885	-2.702234	1.453128
H	5.825549	-0.565326	-0.040577
H	3.158560	2.673249	0.847255
H	7.462796	0.355887	1.520939
H	4.800325	3.577661	2.433873
H	6.966856	2.429346	2.775812
H	3.974085	1.387424	-3.250493
H	4.600590	0.345804	-4.538895
H	2.850969	0.451472	-4.250811

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	1.450289
O1	C15	1.331626
O2	N7	1.356057
O2	C20	1.411357
O3	C15	1.204124
N4	H40	1.008491
N4	C15	1.368312
N4	C16	1.388386
N5	C17	1.325934
N5	C16	1.323609
N6	C22	1.336895
N6	C30	1.441182
N6	N9	1.326142
N7	C18	1.275128
N8	C22	1.308689
N8	N10	1.333534
N9	N10	1.272755
C11	C13	1.524443
C11	C14	1.524209
C11	C12	1.524401
C12	H32	1.091119
C12	H33	1.090765
C12	H31	1.087351
C13	H35	1.091013
C13	H34	1.091272
C13	H36	1.087236
C14	H39	1.090687
C14	H37	1.090622
C14	H38	1.089797
C16	C21	1.396630
C17	C23	1.384282
C17	C20	1.506499
C18	C22	1.474363
C18	C19	1.471680
C19	C26	1.397595
C19	C25	1.393095
C20	H42	1.093485
C20	H41	1.091973
C21	C24	1.380327
C21	H43	1.076789
C23	H44	1.080338
C23	C24	1.388603
C24	H45	1.082047
C25	H46	1.081204
C25	C27	1.387007
C26	C28	1.381394
C26	H47	1.081228
C27	C29	1.384321
C27	H48	1.081779
C28	C29	1.389783
C28	H49	1.081916
C29	H50	1.081921
C30	H53	1.087568
C30	H52	1.086007
C30	H51	1.086582

Total SCF energy

	Value	Units
Total Energy	-1384.97247993	Eh
Nuclear Repulsion	2730.40604822	Eh
Electronic Energy	-4115.37852815	Eh
One Electron Energy	-7309.86260656	Eh
Two Electron Energy	3194.48407841	Eh
Potential Energy	-2764.24865629	Eh
Kinetic Energy	1379.27617636	Eh
Virial Ratio	2.00412992
Dispersion correction	-0.024777538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.11488	35.49231	-0.62257
y	8.63311	-6.38770	2.24541
z	9.41730	-9.68411	-0.26682
μ [Debye]			5.96140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97247993	Eh
Final Single Point Energy	-1384.99725747
Nuclear Repulsion	2730.40604822	Eh
Dispersion correction	-0.024777538	Eh

Report data

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