picarbutrazox_E_CONF341_gas

Title:	picarbutrazox_E_CONF341_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401480
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_CONF341_gas
O	-4.179942	0.599198	-0.716080
O	1.979419	-2.031291	-0.558890
O	-3.402113	1.812760	-2.462769
N	-2.196906	0.123058	-1.506134
N	-0.178231	-0.825355	-1.852765
N	3.081805	1.731143	0.802458
N	2.417873	-0.827594	-0.138790
N	3.109002	0.984045	2.810593
N	3.504439	2.706371	1.597832
N	3.519229	2.246488	2.784560
C	-5.437008	1.307763	-0.552649
C	-6.097414	0.568282	0.604299
C	-5.190323	2.761795	-0.168857
C	-6.298855	1.189482	-1.804090
C	-3.288495	0.941176	-1.639959
C	-1.041793	0.088833	-2.269861
C	0.973041	-0.972262	-2.491898
C	2.354025	-0.650131	1.122391
C	1.819088	-1.604341	2.118452
C	1.902065	-2.034327	-1.965106
C	-0.794075	0.914177	-3.371762
C	2.838801	0.655038	1.570601
C	1.319156	-0.205705	-3.591347
C	0.406783	0.743995	-4.029970
C	0.555000	-2.162516	1.934218
C	2.559883	-1.946225	3.245974
C	0.042020	-3.045592	2.868945
C	2.047835	-2.843272	4.169875
C	0.788467	-3.391670	3.986199
C	2.935290	1.966730	-0.615616
H	-7.065668	1.016313	0.826065
H	-5.490248	0.619553	1.508633
H	-6.262938	-0.481963	0.361679
H	-6.138251	3.226573	0.104284
H	-4.530370	2.831279	0.697047
H	-4.759427	3.339421	-0.983047
H	-6.416517	0.146209	-2.100617
H	-5.891951	1.746480	-2.644202
H	-7.293555	1.583280	-1.591804
H	-2.210184	-0.561051	-0.765093
H	1.526692	-3.026809	-2.221577
H	2.895633	-1.923175	-2.412253
H	-1.509619	1.652156	-3.692867
H	2.272345	-0.340290	-4.084351
H	0.636088	1.365973	-4.885275
H	-0.029446	-1.902414	1.061429
H	3.533358	-1.507397	3.409489
H	-0.943204	-3.468155	2.722700
H	2.634022	-3.105867	5.040222
H	0.387461	-4.085670	4.713170
H	3.652247	1.378113	-1.181116
H	1.934681	1.701579	-0.947510
H	3.110496	3.024958	-0.782219

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	1.452236
O1	C15	1.328600
O2	N7	1.348189
O2	C20	1.408345
O3	C15	1.203987
N4	C16	1.385185
N4	H40	1.008624
N4	C15	1.370691
N5	C16	1.324933
N5	C17	1.324953
N6	C30	1.444957
N6	C22	1.344283
N6	N9	1.327520
N7	C18	1.275205
N8	N10	1.327677
N8	C22	1.311043
N9	N10	1.272806
C11	C13	1.523929
C11	C14	1.524098
C11	C12	1.523646
C12	H33	1.090540
C12	H32	1.090458
C12	H31	1.089692
C13	H36	1.087303
C13	H35	1.090943
C13	H34	1.090501
C14	H39	1.090674
C14	H38	1.087017
C14	H37	1.090959
C16	C21	1.398836
C17	C20	1.506180
C17	C23	1.384266
C18	C22	1.462657
C18	C19	1.479463
C19	C25	1.394066
C19	C26	1.391750
C20	H41	1.091651
C20	H42	1.095204
C21	C24	1.379949
C21	H43	1.076905
C23	C24	1.388072
C23	H44	1.081543
C24	H45	1.082120
C25	H46	1.082123
C25	C27	1.384444
C26	H47	1.080260
C26	C28	1.385814
C27	H48	1.081949
C27	C29	1.387519
C28	C29	1.385816
C28	H49	1.081700
C29	H50	1.082095
C30	H53	1.085495
C30	H51	1.086410
C30	H52	1.087050

Total SCF energy

	Value	Units
Total Energy	-1384.97037773	Eh
Nuclear Repulsion	2870.61203672	Eh
Electronic Energy	-4255.58241446	Eh
One Electron Energy	-7590.22981034	Eh
Two Electron Energy	3334.64739588	Eh
Potential Energy	-2764.27365518	Eh
Kinetic Energy	1379.30327745	Eh
Virial Ratio	2.00410867
Dispersion correction	-0.026282073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.07603	30.76349	-1.31254
y	2.93070	-4.01031	-1.07961
z	-6.58414	4.82435	-1.75979
μ [Debye]			6.21841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97037773	Eh
Final Single Point Energy	-1384.99665981
Nuclear Repulsion	2870.61203672	Eh
Dispersion correction	-0.026282073	Eh

Report data

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