picarbutrazox_E_CONF440_gas

Title:	picarbutrazox_E_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401446
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_CONF440_gas
O	-4.049184	1.096099	-0.579710
O	1.722566	-2.246214	-0.600728
O	-3.219302	2.171861	-2.390828
N	-2.177446	0.370139	-1.449565
N	-0.299145	-0.805985	-1.860636
N	2.877266	1.495794	0.779451
N	2.235271	-1.073156	-0.178323
N	3.119352	0.680885	2.747850
N	3.359974	2.452228	1.562391
N	3.496941	1.953158	2.726744
C	-5.247259	1.902891	-0.432589
C	-6.136972	1.789364	-1.665148
C	-5.940361	1.268209	0.766480
C	-4.891268	3.351894	-0.123028
C	-3.170097	1.307928	-1.553354
C	-1.058936	0.205672	-2.250372
C	0.814235	-1.077581	-2.523043
C	2.235838	-0.911766	1.087032
C	1.784931	-1.877427	2.110117
C	1.628729	-2.235283	-2.008371
C	-0.744201	1.005019	-3.354462
C	2.734592	0.389207	1.528288
C	1.222045	-0.349100	-3.627797
C	0.413899	0.701016	-4.041609
C	0.907647	-1.465031	3.109321
C	2.221486	-3.199461	2.091806
C	0.456608	-2.364839	4.060217
C	1.783582	-4.092488	3.055256
C	0.894552	-3.679952	4.036374
C	2.587609	1.769688	-0.609716
H	-5.703949	2.271319	-2.538033
H	-7.094694	2.269190	-1.459888
H	-6.339713	0.745019	-1.906869
H	-6.183503	0.222294	0.576592
H	-5.316598	1.318021	1.659453
H	-6.870695	1.794222	0.979475
H	-5.798807	3.896587	0.139752
H	-4.433362	3.857175	-0.969726
H	-4.213771	3.414369	0.729623
H	-2.239290	-0.305177	-0.702213
H	1.145852	-3.180957	-2.261545
H	2.623407	-2.230544	-2.466759
H	-1.376631	1.822386	-3.657187
H	2.143722	-0.586002	-4.141759
H	0.693132	1.297945	-4.899971
H	0.576140	-0.436389	3.148751
H	2.918275	-3.532197	1.335491
H	-0.229400	-2.033702	4.828180
H	2.139070	-5.114085	3.038998
H	0.549008	-4.380556	4.785102
H	3.268575	1.229844	-1.261369
H	1.570730	1.472864	-0.853565
H	2.703597	2.839003	-0.755519

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	1.328777
O1	C11	1.451875
O2	N7	1.348094
O2	C20	1.410810
O3	C15	1.204228
N4	C15	1.369517
N4	H40	1.009164
N4	C16	1.385426
N5	C16	1.323868
N5	C17	1.323693
N6	C30	1.445235
N6	C22	1.343744
N6	N9	1.326939
N7	C18	1.275606
N8	N10	1.327290
N8	C22	1.311658
N9	N10	1.274186
C11	C14	1.523866
C11	C12	1.524362
C11	C13	1.523476
C12	H32	1.090686
C12	H31	1.087068
C12	H33	1.090958
C13	H34	1.090465
C13	H35	1.090395
C13	H36	1.089760
C14	H39	1.090834
C14	H37	1.090583
C14	H38	1.087145
C16	C21	1.398938
C17	C20	1.506175
C17	C23	1.384729
C18	C22	1.461504
C18	C19	1.477336
C19	C26	1.392368
C19	C25	1.392159
C20	H41	1.091589
C20	H42	1.095229
C21	C24	1.380502
C21	H43	1.076893
C23	H44	1.081558
C23	C24	1.388194
C24	H45	1.082165
C25	H46	1.081460
C25	C27	1.384664
C26	H47	1.080852
C26	C28	1.384736
C27	H48	1.081677
C27	C29	1.386321
C28	C29	1.386778
C28	H49	1.081802
C29	H50	1.082054
C30	H53	1.085424
C30	H51	1.086185
C30	H52	1.087019

Total SCF energy

	Value	Units
Total Energy	-1384.96975433	Eh
Nuclear Repulsion	2872.74888687	Eh
Electronic Energy	-4257.71864121	Eh
One Electron Energy	-7594.55896082	Eh
Two Electron Energy	3336.84031961	Eh
Potential Energy	-2764.27590425	Eh
Kinetic Energy	1379.30614992	Eh
Virial Ratio	2.00410613
Dispersion correction	-0.026216359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.28126	29.80735	-1.47390
y	6.10891	-7.17072	-1.06181
z	-5.88125	4.21799	-1.66327
μ [Debye]			6.26040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96975433	Eh
Final Single Point Energy	-1384.99597069
Nuclear Repulsion	2872.74888687	Eh
Dispersion correction	-0.026216359	Eh

Report data

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