picarbutrazox_E_CONF429_gas

Title:	picarbutrazox_E_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401454
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_CONF429_gas
O	-6.254939	0.739225	0.518095
O	1.654689	0.207601	-0.127398
O	-5.674957	-1.443196	0.692515
N	-4.143730	0.208477	0.301475
N	-1.895827	0.327127	0.149218
N	3.557636	-1.674859	-1.250408
N	2.658276	1.110962	-0.136792
N	4.587944	-1.637440	0.625894
N	3.890719	-2.921973	-0.949016
N	4.501228	-2.884703	0.167602
C	-7.671237	0.567420	0.782519
C	-8.325085	-0.301272	-0.285713
C	-7.897097	0.010408	2.183775
C	-8.209512	1.990717	0.697051
C	-5.402493	-0.282361	0.524378
C	-2.937853	-0.476842	0.289260
C	-0.672044	-0.182876	0.139527
C	3.816409	0.579791	-0.199713
C	4.992067	1.468311	-0.215876
C	0.406022	0.854137	0.005287
C	-2.808158	-1.863050	0.409966
C	3.989873	-0.882744	-0.260997
C	-0.425054	-1.539903	0.264237
C	-1.527119	-2.375592	0.395481
C	6.283038	0.960030	-0.085057
C	4.821547	2.847981	-0.362434
C	7.377388	1.812669	-0.099818
C	5.915236	3.691744	-0.376619
C	7.199946	3.177558	-0.246416
C	2.833570	-1.367366	-2.459197
H	-7.998207	-1.337117	-0.235814
H	-8.114729	0.083715	-1.284931
H	-9.407191	-0.284686	-0.149392
H	-8.961675	0.047220	2.418382
H	-7.570805	-1.022383	2.279554
H	-7.376687	0.611788	2.931081
H	-9.283071	1.994558	0.884229
H	-8.040127	2.421223	-0.290900
H	-7.738838	2.638770	1.437612
H	-4.040215	1.206533	0.198943
H	0.200849	1.487070	-0.864342
H	0.404548	1.499971	0.889133
H	-3.667760	-2.503126	0.515603
H	0.577989	-1.939294	0.274950
H	-1.382957	-3.443670	0.493065
H	6.444194	-0.099210	0.056998
H	3.825344	3.255278	-0.466402
H	8.372088	1.401537	0.009832
H	5.766286	4.757268	-0.490988
H	8.055321	3.840116	-0.257764
H	3.013051	-0.332294	-2.737094
H	3.190844	-2.016451	-3.253328
H	1.765913	-1.519394	-2.316096

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	1.450978
O1	C15	1.330542
O2	C20	1.412368
O2	N7	1.350310
O3	C15	1.204178
N4	H40	1.008635
N4	C16	1.387065
N4	C15	1.369340
N5	C16	1.323554
N5	C17	1.325836
N6	C22	1.339108
N6	N9	1.325547
N6	C30	1.442219
N7	C18	1.275686
N8	C22	1.309134
N8	N10	1.331622
N9	N10	1.273164
C11	C13	1.524727
C11	C14	1.524080
C11	C12	1.524225
C12	H33	1.090785
C12	H31	1.087343
C12	H32	1.091284
C13	H34	1.090744
C13	H36	1.091307
C13	H35	1.087335
C14	H39	1.090842
C14	H37	1.089761
C14	H38	1.090905
C16	C21	1.397485
C17	C23	1.384947
C17	C20	1.501880
C18	C22	1.474060
C18	C19	1.473737
C19	C25	1.393581
C19	C26	1.397872
C20	H41	1.094968
C20	H42	1.094663
C21	C24	1.379844
C21	H43	1.076927
C23	C24	1.389298
C23	H44	1.079687
C24	H45	1.082172
C25	C27	1.387376
C25	H46	1.080805
C26	C28	1.381410
C26	H47	1.081259
C27	H48	1.081888
C27	C29	1.384160
C28	C29	1.389899
C28	H49	1.081946
C29	H50	1.082025
C30	H52	1.086094
C30	H51	1.086653
C30	H53	1.087880

Total SCF energy

	Value	Units
Total Energy	-1384.97180861	Eh
Nuclear Repulsion	2702.64633926	Eh
Electronic Energy	-4087.61814787	Eh
One Electron Energy	-7253.96209143	Eh
Two Electron Energy	3166.34394356	Eh
Potential Energy	-2764.24133036	Eh
Kinetic Energy	1379.26952175	Eh
Virial Ratio	2.00413428
Dispersion correction	-0.024624935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.38303	38.11818	-1.26485
y	9.89765	-8.11733	1.78032
z	-0.75888	-0.44772	-1.20660
μ [Debye]			6.34190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97180861	Eh
Final Single Point Energy	-1384.99643355
Nuclear Repulsion	2702.64633926	Eh
Dispersion correction	-0.024624935	Eh

Report data

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