picarbutrazox_E_CONF325_gas

Title:	picarbutrazox_E_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401490
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_CONF325_gas
O	-4.099411	0.683438	-0.512864
O	1.963208	-2.166506	-0.536938
O	-3.341075	1.835398	-2.309228
N	-2.165969	0.118133	-1.363419
N	-0.203799	-0.920265	-1.770367
N	3.243388	1.615157	0.589726
N	2.484541	-0.971802	-0.190443
N	3.403467	0.943469	2.617215
N	3.775581	2.597538	1.305636
N	3.867175	2.182150	2.505914
C	-5.335748	1.423978	-0.333154
C	-5.047434	2.879639	0.012655
C	-6.230797	1.299185	-1.560367
C	-5.982899	0.723151	0.854835
C	-3.230772	0.974484	-1.474882
C	-1.046804	0.018984	-2.172972
C	0.909724	-1.134621	-2.456419
C	2.438297	-0.713269	1.057298
C	1.836955	-1.560207	2.110869
C	1.817348	-2.218928	-1.937094
C	-0.813649	0.807010	-3.305097
C	3.016392	0.581795	1.418115
C	1.235989	-0.412592	-3.591286
C	0.346966	0.567154	-4.011888
C	2.548188	-1.877649	3.264237
C	0.535502	-2.036017	1.955162
C	1.968878	-2.670050	4.242770
C	-0.043095	-2.813557	2.943711
C	0.673287	-3.136669	4.087296
C	2.985770	1.799602	-0.819803
H	-5.977831	3.372759	0.296923
H	-4.622371	3.429277	-0.823816
H	-4.365983	2.952294	0.861555
H	-7.210037	1.722308	-1.333043
H	-5.831727	1.827302	-2.422597
H	-6.381361	0.252865	-1.830182
H	-6.177833	-0.327704	0.638022
H	-6.934886	1.197463	1.091747
H	-5.351762	0.778675	1.742318
H	-2.178965	-0.549539	-0.607547
H	1.387066	-3.202046	-2.136939
H	2.791397	-2.167579	-2.434984
H	-1.510056	1.568740	-3.612569
H	2.157880	-0.601700	-4.124252
H	0.562955	1.157366	-4.892810
H	3.549947	-1.498975	3.405061
H	-0.025737	-1.794283	1.061978
H	2.532112	-2.914941	5.133151
H	-1.056146	-3.172561	2.818744
H	0.220868	-3.749170	4.856103
H	1.961102	1.526852	-1.059138
H	3.147878	2.849955	-1.040775
H	3.653655	1.186555	-1.418333

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	1.452317
O1	C15	1.328428
O2	N7	1.348764
O2	C20	1.408709
O3	C15	1.203941
N4	C16	1.384824
N4	H40	1.008612
N4	C15	1.370973
N5	C16	1.324740
N5	C17	1.325349
N6	C30	1.444700
N6	C22	1.343723
N6	N9	1.326962
N7	C18	1.275083
N8	N10	1.327307
N8	C22	1.310907
N9	N10	1.273422
C11	C12	1.523699
C11	C13	1.524053
C11	C14	1.523575
C12	H32	1.087412
C12	H33	1.091002
C12	H31	1.090694
C13	H34	1.090697
C13	H35	1.087017
C13	H36	1.090988
C14	H37	1.090552
C14	H39	1.090432
C14	H38	1.089669
C16	C21	1.398947
C17	C20	1.506387
C17	C23	1.384087
C18	C22	1.463412
C18	C19	1.479503
C19	C26	1.394425
C19	C25	1.391718
C20	H41	1.091605
C20	H42	1.095127
C21	C24	1.379896
C21	H43	1.076919
C23	C24	1.388226
C23	H44	1.081526
C24	H45	1.082139
C25	H46	1.080160
C25	C27	1.386011
C26	C28	1.384403
C26	H47	1.082221
C27	H48	1.081657
C27	C29	1.385807
C28	H49	1.082023
C28	C29	1.387585
C29	H50	1.082083
C30	H52	1.085518
C30	H53	1.086340
C30	H51	1.087023

Total SCF energy

	Value	Units
Total Energy	-1384.97009295	Eh
Nuclear Repulsion	2879.71106960	Eh
Electronic Energy	-4264.68116254	Eh
One Electron Energy	-7608.36509178	Eh
Two Electron Energy	3343.68392924	Eh
Potential Energy	-2764.27530175	Eh
Kinetic Energy	1379.30520881	Eh
Virial Ratio	2.00410706
Dispersion correction	-0.026620236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87972	31.30707	-1.57265
y	3.78038	-4.86141	-1.08103
z	-5.26412	3.60621	-1.65791
μ [Debye]			6.42552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97009295	Eh
Final Single Point Energy	-1384.99671318
Nuclear Repulsion	2879.7110696	Eh
Dispersion correction	-0.026620236	Eh

Report data

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