picarbutrazox_E_CONF455_gas

Title:	picarbutrazox_E_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401441
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_CONF455_gas
O	-3.494921	3.269104	-0.807598
O	2.610011	-0.000714	-0.508937
O	-4.023533	1.480427	-2.090111
N	-1.886369	1.910891	-1.406323
N	0.135917	0.964073	-1.737348
N	1.942055	-3.973205	0.534810
N	2.374947	-1.293406	-0.206652
N	2.088496	-3.433490	2.603086
N	1.796015	-5.076351	1.258027
N	1.887998	-4.739740	2.482554
C	-4.838436	3.810433	-0.700557
C	-5.399805	4.163895	-2.073099
C	-5.747574	2.847030	0.051822
C	-4.630177	5.079848	0.116007
C	-3.230912	2.161152	-1.492024
C	-1.157321	0.900648	-2.013529
C	0.960778	0.072656	-2.271332
C	2.327691	-1.540678	1.044719
C	2.431903	-0.551018	2.139303
C	2.410079	0.207754	-1.892891
C	-1.704143	-0.080899	-2.847779
C	2.124516	-2.947644	1.385065
C	0.524682	-0.933756	-3.114444
C	-0.833638	-0.999219	-3.396376
C	1.619670	0.581647	2.134133
C	3.327655	-0.744696	3.186570
C	1.702322	1.500680	3.166072
C	3.419393	0.187506	4.207413
C	2.605123	1.309109	4.201917
C	1.869554	-4.040655	-0.905716
H	-6.324100	4.728608	-1.945642
H	-5.626236	3.284843	-2.670793
H	-4.705411	4.795276	-2.629367
H	-5.321501	2.583967	1.020932
H	-6.708871	3.328184	0.235875
H	-5.935482	1.932937	-0.506387
H	-4.199514	4.858470	1.093051
H	-5.585269	5.579072	0.277218
H	-3.970010	5.779036	-0.398494
H	-1.321404	2.547756	-0.865289
H	3.029341	-0.478899	-2.478332
H	2.753854	1.226319	-2.074307
H	-2.760136	-0.117156	-3.055428
H	1.222968	-1.645115	-3.533801
H	-1.219361	-1.772216	-4.048041
H	0.918392	0.745494	1.326817
H	3.950878	-1.627138	3.211916
H	1.060710	2.371755	3.159720
H	4.122291	0.028922	5.014076
H	2.670777	2.031327	5.005005
H	2.801569	-3.705649	-1.352708
H	1.686577	-5.078595	-1.166060
H	1.061728	-3.416034	-1.278431

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	1.452421
O1	C15	1.328795
O2	C20	1.413775
O2	N7	1.348215
O3	C15	1.203886
N4	C16	1.385930
N4	H40	1.008712
N4	C15	1.370318
N5	C17	1.326710
N5	C16	1.323920
N6	C22	1.344619
N6	N9	1.327140
N6	C30	1.443926
N7	C18	1.276443
N8	C22	1.311838
N8	N10	1.327033
N9	N10	1.273277
C11	C12	1.524448
C11	C14	1.523668
C11	C13	1.523401
C12	H31	1.090627
C12	H32	1.086849
C12	H33	1.090990
C13	H34	1.090832
C13	H35	1.090631
C13	H36	1.087416
C14	H39	1.090594
C14	H38	1.089685
C14	H37	1.090456
C16	C21	1.399436
C17	C20	1.503976
C17	C23	1.383431
C18	C22	1.461735
C18	C19	1.479325
C19	C26	1.391636
C19	C25	1.393800
C20	H42	1.090215
C20	H41	1.094403
C21	H43	1.076826
C21	C24	1.379148
C23	C24	1.388814
C23	H44	1.081432
C24	H45	1.082115
C25	C27	1.384323
C25	H46	1.081848
C26	C28	1.385474
C26	H47	1.080626
C27	H48	1.081886
C27	C29	1.387344
C28	H49	1.081628
C28	C29	1.386023
C29	H50	1.082063
C30	H51	1.086592
C30	H53	1.087038
C30	H52	1.085624

Total SCF energy

	Value	Units
Total Energy	-1384.97025243	Eh
Nuclear Repulsion	2821.92738251	Eh
Electronic Energy	-4206.89763494	Eh
One Electron Energy	-7492.86576942	Eh
Two Electron Energy	3285.96813448	Eh
Potential Energy	-2764.27304242	Eh
Kinetic Energy	1379.30278999	Eh
Virial Ratio	2.00410893
Dispersion correction	-0.025541298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.76994	25.41080	-0.35913
y	25.33491	-23.42538	1.90953
z	-7.12652	5.41924	-1.70729
μ [Debye]			6.57443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97025243	Eh
Final Single Point Energy	-1384.99579373
Nuclear Repulsion	2821.92738251	Eh
Dispersion correction	-0.025541298	Eh

Report data

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