picarbutrazox_E_CONF39_gas

Title:	picarbutrazox_E_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401464
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_CONF39_gas
O	-4.500637	0.847901	-2.955762
O	2.830685	-0.474750	-0.627259
O	-3.969756	2.488925	-1.488596
N	-2.422014	1.012563	-2.291576
N	-0.228023	0.614288	-1.934292
N	0.256978	-1.922487	2.276456
N	2.012442	-1.086987	0.256041
N	1.930554	-2.644474	3.407091
N	-0.212225	-2.593573	3.319440
N	0.792371	-3.015058	3.980969
C	-5.918042	1.150226	-3.049290
C	-6.600893	0.985329	-1.696716
C	-6.141370	2.542268	-3.628395
C	-6.428411	0.094038	-4.021449
C	-3.678125	1.546874	-2.179553
C	-1.261155	1.393046	-1.635283
C	0.948670	0.852910	-1.378131
C	2.533956	-1.361817	1.386818
C	3.927450	-1.127041	1.814262
C	2.063426	-0.088145	-1.753754
C	-1.165110	2.461074	-0.742576
C	1.599005	-1.963863	2.336409
C	1.157801	1.894694	-0.485181
C	0.073319	2.698098	-0.173833
C	5.000700	-1.496430	1.006660
C	4.177674	-0.523925	3.044187
C	6.300089	-1.262688	1.424402
C	5.477609	-0.273686	3.449813
C	6.541653	-0.643781	2.641700
C	-0.653602	-1.292892	1.345822
H	-7.680844	1.060304	-1.829300
H	-6.300104	1.747687	-0.982517
H	-6.391097	0.003568	-1.269541
H	-7.204122	2.679663	-3.830992
H	-5.827744	3.330174	-2.948166
H	-5.609332	2.663363	-4.572993
H	-7.499629	0.218673	-4.177291
H	-6.261442	-0.912968	-3.637510
H	-5.937441	0.176109	-4.991754
H	-2.300169	0.217077	-2.899682
H	1.643574	-0.958302	-2.264549
H	2.776279	0.395783	-2.424362
H	-2.016949	3.075955	-0.506087
H	2.129869	2.064270	-0.043096
H	0.187775	3.520053	0.520887
H	4.826479	-1.984244	0.058188
H	3.355665	-0.250711	3.691556
H	7.126907	-1.565079	0.795794
H	5.658381	0.200733	4.404843
H	7.557699	-0.457629	2.963662
H	-0.630533	-1.792279	0.381598
H	-1.647629	-1.360837	1.776560
H	-0.387464	-0.249086	1.199114

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	1.329507
O1	C11	1.452303
O2	C20	1.416736
O2	N7	1.350768
O3	C15	1.204131
N4	C15	1.369618
N4	C16	1.386752
N4	H40	1.008681
N5	C16	1.327868
N5	C17	1.323201
N6	N9	1.326018
N6	C22	1.344003
N6	C30	1.446245
N7	C18	1.275212
N8	C22	1.311303
N8	N10	1.327452
N9	N10	1.274552
C11	C13	1.524145
C11	C14	1.523517
C11	C12	1.524117
C12	H33	1.091030
C12	H31	1.090639
C12	H32	1.087080
C13	H35	1.087138
C13	H34	1.090580
C13	H36	1.090868
C14	H39	1.090541
C14	H37	1.089646
C14	H38	1.090573
C16	C21	1.395290
C17	C20	1.506439
C17	C23	1.387952
C18	C19	1.476365
C18	C22	1.462298
C19	C26	1.392507
C19	C25	1.393031
C20	H42	1.091815
C20	H41	1.092868
C21	H43	1.076864
C21	C24	1.383241
C23	H44	1.081255
C23	C24	1.385098
C24	H45	1.082287
C25	C27	1.384758
C25	H46	1.080701
C26	C28	1.384552
C26	H47	1.081402
C27	C29	1.386800
C27	H48	1.081765
C28	H49	1.081589
C28	C29	1.386437
C29	H50	1.081971
C30	H53	1.087145
C30	H51	1.086116
C30	H52	1.085468

Total SCF energy

	Value	Units
Total Energy	-1384.97174791	Eh
Nuclear Repulsion	2806.60751682	Eh
Electronic Energy	-4191.57926473	Eh
One Electron Energy	-7462.02534652	Eh
Two Electron Energy	3270.44608179	Eh
Potential Energy	-2764.26912419	Eh
Kinetic Energy	1379.29737628	Eh
Virial Ratio	2.00411396
Dispersion correction	-0.026327432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.85884	28.55327	-0.30558
y	11.61959	-10.28775	1.33184
z	-19.16986	17.05777	-2.11208
μ [Debye]			6.39407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97174791	Eh
Final Single Point Energy	-1384.99807534
Nuclear Repulsion	2806.60751682	Eh
Dispersion correction	-0.026327432	Eh

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