picarbutrazox_E_CONF172_gas

Title:	picarbutrazox_E_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401557
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_CONF172_gas
O	-4.901364	2.204931	-1.551488
O	2.342572	0.937496	1.214710
O	-3.693563	1.314058	-3.246804
N	-2.750450	1.934114	-1.259829
N	-0.687573	1.850773	-0.348087
N	0.576177	-2.801436	1.412371
N	1.747457	-0.266445	1.339665
N	2.387031	-3.630450	2.206532
N	0.366468	-4.088588	1.657065
N	1.448118	-4.565607	2.130540
C	-6.188803	2.174274	-2.221443
C	-6.171959	3.041802	-3.474847
C	-6.605381	0.741218	-2.529916
C	-7.128350	2.777458	-1.184759
C	-3.789242	1.772366	-2.137505
C	-1.414139	1.608294	-1.432471
C	0.610341	1.593857	-0.362676
C	2.520078	-1.230269	1.654586
C	3.977909	-1.161067	1.893754
C	1.351908	1.902528	0.911635
C	-0.868569	1.073572	-2.600169
C	1.844608	-2.522918	1.761232
C	1.257180	1.076918	-1.475818
C	0.490101	0.816001	-2.599481
C	4.825796	-0.602521	0.940729
C	4.516549	-1.660898	3.075849
C	6.190744	-0.546230	1.167041
C	5.880578	-1.588028	3.305648
C	6.720663	-1.033987	2.352016
C	-0.478805	-1.992147	0.843574
H	-7.187705	3.133018	-3.861060
H	-5.552164	2.623119	-4.263383
H	-5.816265	4.047963	-3.248341
H	-6.571822	0.122374	-1.631970
H	-7.633832	0.736920	-2.892531
H	-5.981759	0.282373	-3.293071
H	-7.140305	2.187697	-0.267524
H	-8.144601	2.806397	-1.576733
H	-6.838805	3.797944	-0.931812
H	-2.957394	2.322086	-0.351983
H	1.897462	2.844567	0.825607
H	0.632549	1.998470	1.729319
H	-1.476887	0.871676	-3.465613
H	2.320211	0.881043	-1.465149
H	0.951436	0.406934	-3.488861
H	4.424918	-0.224409	0.010450
H	3.872834	-2.115424	3.815380
H	6.841712	-0.120075	0.415388
H	6.287560	-1.977224	4.229110
H	7.787031	-0.987249	2.529185
H	-0.146427	-1.520653	-0.077973
H	-1.312721	-2.656597	0.639397
H	-0.785605	-1.213462	1.536168

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	1.451647
O1	C15	1.329415
O2	N7	1.348796
O2	C20	1.415824
O3	C15	1.204054
N4	H40	1.008728
N4	C15	1.369513
N4	C16	1.386251
N5	C16	1.327623
N5	C17	1.323178
N6	N9	1.326881
N6	C22	1.344691
N6	C30	1.446190
N7	C18	1.274784
N8	N10	1.327347
N8	C22	1.311161
N9	N10	1.273457
C11	C12	1.524438
C11	C14	1.523579
C11	C13	1.523923
C12	H33	1.090955
C12	H32	1.086844
C12	H31	1.090514
C13	H35	1.090513
C13	H36	1.087129
C13	H34	1.091055
C14	H39	1.090509
C14	H37	1.090542
C14	H38	1.089609
C16	C21	1.395383
C17	C23	1.387340
C17	C20	1.506343
C18	C19	1.478939
C18	C22	1.462387
C19	C25	1.392531
C19	C26	1.391874
C20	H42	1.093293
C20	H41	1.092002
C21	H43	1.076943
C21	C24	1.382869
C23	H44	1.080979
C23	C24	1.385318
C24	H45	1.082203
C25	C27	1.384727
C25	H46	1.081245
C26	C28	1.385169
C26	H47	1.080680
C27	H48	1.081827
C27	C29	1.386682
C28	H49	1.081615
C28	C29	1.386405
C29	H50	1.081995
C30	H53	1.086353
C30	H51	1.087212
C30	H52	1.085633

Total SCF energy

	Value	Units
Total Energy	-1384.97104964	Eh
Nuclear Repulsion	2785.63563093	Eh
Electronic Energy	-4170.60668058	Eh
One Electron Energy	-7420.07083212	Eh
Two Electron Energy	3249.46415155	Eh
Potential Energy	-2764.27101731	Eh
Kinetic Energy	1379.29996766	Eh
Virial Ratio	2.00411157
Dispersion correction	-0.025903059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.64769	29.84734	-0.80035
y	16.98317	-14.64095	2.34222
z	-14.27630	13.62495	-0.65135
μ [Debye]			6.50562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97104964	Eh
Final Single Point Energy	-1384.9969527
Nuclear Repulsion	2785.63563093	Eh
Dispersion correction	-0.025903059	Eh

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