picarbutrazox_E_CONF285_gas

Title:	picarbutrazox_E_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401508
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_CONF285_gas
O	-3.279639	0.585002	-1.163831
O	3.108704	-0.276046	-0.400924
O	-2.840995	2.689469	-1.878254
N	-1.193787	1.222144	-1.279272
N	1.056448	1.261873	-1.160951
N	1.326667	0.038422	3.344508
N	2.575418	-0.153473	0.833539
N	0.800477	-2.036282	3.248503
N	0.716097	-0.282792	4.478388
N	0.413370	-1.517537	4.407457
C	-4.725749	0.649704	-1.269718
C	-5.150868	0.856307	-2.718492
C	-5.163177	-0.727741	-0.788624
C	-5.291790	1.725403	-0.350772
C	-2.493686	1.607315	-1.481115
C	-0.034798	1.960521	-1.450407
C	2.243079	1.833908	-1.245764
C	1.942320	-1.184627	1.236205
C	1.692795	-2.424526	0.467670
C	3.447880	0.988835	-0.899784
C	0.015168	3.290011	-1.869460
C	1.377212	-1.066190	2.579832
C	2.405732	3.154267	-1.639663
C	1.265866	3.873910	-1.959486
C	1.985071	-3.670033	1.014938
C	1.138637	-2.350572	-0.809283
C	1.735034	-4.824795	0.290892
C	0.874451	-3.508352	-1.520883
C	1.175970	-4.747729	-0.975112
C	1.770777	1.395013	3.122431
H	-6.232136	0.737138	-2.796878
H	-4.691596	0.110954	-3.369537
H	-4.896461	1.846612	-3.088944
H	-4.846449	-0.908528	0.238976
H	-6.249487	-0.805748	-0.823291
H	-4.750266	-1.518068	-1.416401
H	-5.042881	2.730243	-0.682921
H	-4.931114	1.594777	0.670493
H	-6.378887	1.640793	-0.327150
H	-1.033155	0.285448	-0.939984
H	4.036236	0.795370	-1.799327
H	4.089900	1.529433	-0.194659
H	-0.879342	3.840285	-2.108209
H	3.388406	3.604188	-1.694736
H	1.346517	4.905274	-2.276984
H	2.399429	-3.741974	2.010198
H	0.913849	-1.385870	-1.244405
H	1.969209	-5.787778	0.724344
H	0.436748	-3.441360	-2.508104
H	0.973314	-5.651389	-1.534816
H	1.341904	1.790916	2.205818
H	1.436575	1.982165	3.972147
H	2.853715	1.438212	3.045881

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	1.451424
O1	C15	1.327974
O2	N7	1.350303
O2	C20	1.401366
O3	C15	1.203910
N4	C16	1.384826
N4	C15	1.370706
N4	H40	1.009118
N5	C17	1.320042
N5	C16	1.327672
N6	C22	1.344415
N6	C30	1.444608
N6	N9	1.327275
N7	C18	1.275238
N8	N10	1.327450
N8	C22	1.311801
N9	N10	1.273291
C11	C13	1.523204
C11	C14	1.523809
C11	C12	1.523928
C12	H31	1.090636
C12	H33	1.087502
C12	H32	1.091028
C13	H35	1.089659
C13	H34	1.090395
C13	H36	1.090512
C14	H37	1.087190
C14	H39	1.090641
C14	H38	1.090932
C16	C21	1.394864
C17	C20	1.511753
C17	C23	1.387429
C18	C22	1.462432
C18	C19	1.479952
C19	C26	1.393976
C19	C25	1.391480
C20	H41	1.092140
C20	H42	1.096192
C21	H43	1.077010
C21	C24	1.383217
C23	H44	1.082178
C23	C24	1.385448
C24	H45	1.082137
C25	H46	1.080468
C25	C27	1.385726
C26	H47	1.081901
C26	C28	1.384422
C27	H48	1.081691
C27	C29	1.386094
C28	H49	1.081978
C28	C29	1.387384
C29	H50	1.082100
C30	H53	1.086499
C30	H52	1.085567
C30	H51	1.086670

Total SCF energy

	Value	Units
Total Energy	-1384.96901964	Eh
Nuclear Repulsion	2915.56810583	Eh
Electronic Energy	-4300.53712547	Eh
One Electron Energy	-7680.33320055	Eh
Two Electron Energy	3379.79607507	Eh
Potential Energy	-2764.27146967	Eh
Kinetic Energy	1379.30245003	Eh
Virial Ratio	2.00410829
Dispersion correction	-0.026574063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.71360	24.20113	0.48752
y	5.54711	-4.42462	1.12248
z	-13.14973	11.46095	-1.68878
μ [Debye]			5.30111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96901964	Eh
Final Single Point Energy	-1384.9955937
Nuclear Repulsion	2915.56810583	Eh
Dispersion correction	-0.026574063	Eh

Report data

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