picarbutrazox_E_CONF441_gas

Title:	picarbutrazox_E_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401445
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_CONF441_gas
O	-3.924553	1.092123	-0.396861
O	1.681479	-2.439213	-0.468550
O	-3.138818	2.020133	-2.306556
N	-2.136295	0.225683	-1.310586
N	-0.343674	-1.067100	-1.740657
N	3.121479	1.373070	0.304253
N	2.307597	-1.269937	-0.219609
N	3.379591	0.846394	2.366682
N	3.727905	2.384097	0.911323
N	3.874548	2.056790	2.134182
C	-5.088486	1.947733	-0.256351
C	-5.750384	1.417695	1.009496
C	-4.672816	3.400675	-0.059484
C	-6.031535	1.782926	-1.442499
C	-3.087245	1.204184	-1.422306
C	-1.078531	-0.050158	-2.160946
C	0.713153	-1.443548	-2.443113
C	2.271451	-0.882761	0.995247
C	1.649711	-1.571241	2.143593
C	1.511452	-2.581168	-1.862232
C	-0.795107	0.649459	-3.338940
C	2.912183	0.413074	1.220908
C	1.082340	-0.824984	-3.625572
C	0.300471	0.233536	-4.069325
C	0.856122	-0.843130	3.027613
C	1.826966	-2.936205	2.358656
C	0.233558	-1.471121	4.092715
C	1.216087	-3.558141	3.434822
C	0.412582	-2.830294	4.299514
C	2.791602	1.456807	-1.100224
H	-6.651634	1.990572	1.226730
H	-5.086085	1.500361	1.870295
H	-6.037587	0.371466	0.898842
H	-4.231346	3.831473	-0.954847
H	-5.550685	3.994184	0.198989
H	-3.960524	3.495110	0.761391
H	-6.273273	0.731612	-1.605824
H	-5.621037	2.192978	-2.361792
H	-6.966119	2.304398	-1.232230
H	-2.186457	-0.396972	-0.517816
H	0.977244	-3.525102	-1.984274
H	2.478204	-2.668068	-2.369115
H	-1.403946	1.476135	-3.664222
H	1.957209	-1.147417	-4.173599
H	0.551507	0.748539	-4.987465
H	0.723014	0.220792	2.886694
H	2.455381	-3.515663	1.697970
H	-0.383726	-0.894197	4.768115
H	1.369158	-4.616571	3.597747
H	-0.067353	-3.320037	5.136515
H	3.415803	0.787623	-1.685318
H	1.750775	1.189062	-1.263533
H	2.958111	2.484297	-1.408464

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	1.328601
O1	C11	1.451396
O2	N7	1.349519
O2	C20	1.411173
O3	C15	1.204297
N4	H40	1.009307
N4	C16	1.384942
N4	C15	1.369033
N5	C16	1.323189
N5	C17	1.323647
N6	C22	1.343746
N6	N9	1.326070
N6	C30	1.445125
N7	C18	1.275573
N8	N10	1.328193
N8	C22	1.311120
N9	N10	1.274370
C11	C12	1.523620
C11	C13	1.524001
C11	C14	1.524287
C12	H32	1.090459
C12	H31	1.089784
C12	H33	1.090562
C13	H36	1.090923
C13	H35	1.090741
C13	H34	1.087271
C14	H38	1.087084
C14	H39	1.090685
C14	H37	1.091042
C16	C21	1.399094
C17	C20	1.506281
C17	C23	1.384605
C18	C19	1.476233
C18	C22	1.463096
C19	C25	1.393349
C19	C26	1.393125
C20	H41	1.091459
C20	H42	1.095030
C21	C24	1.380850
C21	H43	1.076980
C23	H44	1.081523
C23	C24	1.388777
C24	H45	1.082233
C25	H46	1.081437
C25	C27	1.384341
C26	H47	1.080362
C26	C28	1.384959
C27	C29	1.386422
C27	H48	1.081687
C28	C29	1.386749
C28	H49	1.081781
C29	H50	1.082015
C30	H53	1.085575
C30	H51	1.086172
C30	H52	1.087050

Total SCF energy

	Value	Units
Total Energy	-1384.96929230	Eh
Nuclear Repulsion	2895.37687162	Eh
Electronic Energy	-4280.34616392	Eh
One Electron Energy	-7639.76615760	Eh
Two Electron Energy	3359.41999368	Eh
Potential Energy	-2764.27784945	Eh
Kinetic Energy	1379.30855715	Eh
Virial Ratio	2.00410404
Dispersion correction	-0.026689202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88883	30.14026	-1.74858
y	6.61774	-7.80052	-1.18278
z	-4.24070	2.81001	-1.43068
μ [Debye]			6.48201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9692923	Eh
Final Single Point Energy	-1384.9959815
Nuclear Repulsion	2895.37687162	Eh
Dispersion correction	-0.026689202	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License