picarbutrazox_E_CONF398_gas

Title:	picarbutrazox_E_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401460
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_CONF398_gas
O	-4.423234	1.493638	-0.258539
O	1.149323	-2.457228	0.211097
O	-3.713297	1.807219	-2.386285
N	-2.731932	0.304752	-0.971133
N	-1.092457	-1.237096	-1.128708
N	4.265733	0.154571	-0.655476
N	2.161232	-1.622925	-0.102536
N	4.415709	0.639468	1.426439
N	5.273420	1.005367	-0.503656
N	5.351600	1.280363	0.736949
C	-5.487467	2.481373	-0.278435
C	-4.924706	3.880746	-0.496316
C	-6.543295	2.126217	-1.319456
C	-6.079569	2.370967	1.121333
C	-3.644412	1.268553	-1.311801
C	-1.752822	-0.278359	-1.759279
C	-0.126149	-1.887999	-1.762170
C	2.604744	-0.940178	0.880181
C	2.068079	-0.938761	2.258594
C	0.571210	-2.963432	-0.973544
C	-1.475594	0.086020	-3.081433
C	3.734268	-0.069945	0.558920
C	0.229954	-1.604634	-3.068884
C	-0.466932	-0.598992	-3.726429
C	0.708764	-0.717025	2.472685
C	2.906811	-1.147639	3.348969
C	0.201672	-0.702219	3.760671
C	2.390436	-1.150762	4.634942
C	1.039061	-0.925321	4.844298
C	3.923813	-0.331331	-1.971843
H	-5.718020	4.613694	-0.344739
H	-4.530826	4.018862	-1.500394
H	-4.134246	4.100691	0.222500
H	-6.889701	1.099780	-1.190859
H	-7.406268	2.780842	-1.191850
H	-6.181438	2.246484	-2.337486
H	-5.335907	2.596462	1.886344
H	-6.472110	1.370966	1.309322
H	-6.900542	3.078387	1.234733
H	-2.785091	-0.085263	-0.042421
H	-0.149209	-3.709462	-0.635913
H	1.325536	-3.464132	-1.588502
H	-2.026247	0.868627	-3.575661
H	1.027593	-2.149432	-3.555256
H	-0.221623	-0.343793	-4.749035
H	0.045796	-0.553486	1.633256
H	3.965654	-1.301539	3.197190
H	-0.852999	-0.520019	3.918992
H	3.050363	-1.320347	5.475035
H	0.639161	-0.920359	5.849752
H	4.075298	-1.405460	-2.036074
H	2.884205	-0.113986	-2.203104
H	4.575027	0.176711	-2.676462

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	1.452105
O1	C15	1.329130
O2	C20	1.412031
O2	N7	1.348476
O3	C15	1.203919
N4	H40	1.008684
N4	C16	1.385586
N4	C15	1.370251
N5	C17	1.326160
N5	C16	1.323963
N6	N9	1.327530
N6	C22	1.344478
N6	C30	1.444241
N7	C18	1.276158
N8	N10	1.327417
N8	C22	1.311571
N9	N10	1.273120
C11	C14	1.523852
C11	C12	1.523948
C11	C13	1.524675
C12	H31	1.090658
C12	H32	1.087378
C12	H33	1.090825
C13	H36	1.087102
C13	H35	1.090660
C13	H34	1.090920
C14	H39	1.089633
C14	H37	1.090469
C14	H38	1.090610
C16	C21	1.399185
C17	C23	1.383693
C17	C20	1.504924
C18	C19	1.479200
C18	C22	1.461622
C19	C26	1.391409
C19	C25	1.393822
C20	H42	1.094478
C20	H41	1.090669
C21	C24	1.379370
C21	H43	1.077011
C23	H44	1.081476
C23	C24	1.389004
C24	H45	1.082140
C25	H46	1.082087
C25	C27	1.384294
C26	H47	1.080681
C26	C28	1.385778
C27	C29	1.387531
C27	H48	1.081940
C28	C29	1.385954
C28	H49	1.081674
C29	H50	1.082073
C30	H52	1.086971
C30	H53	1.085668
C30	H51	1.086658

Total SCF energy

	Value	Units
Total Energy	-1384.97037556	Eh
Nuclear Repulsion	2834.52231108	Eh
Electronic Energy	-4219.49268664	Eh
One Electron Energy	-7518.03432194	Eh
Two Electron Energy	3298.54163530	Eh
Potential Energy	-2764.26873089	Eh
Kinetic Energy	1379.29835533	Eh
Virial Ratio	2.00411225
Dispersion correction	-0.025735316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.37248	32.25089	-2.12159
y	10.00083	-11.06829	-1.06746
z	-2.28642	1.48593	-0.80048
μ [Debye]			6.37043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97037556	Eh
Final Single Point Energy	-1384.99611087
Nuclear Repulsion	2834.52231108	Eh
Dispersion correction	-0.025735316	Eh

Report data

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