picarbutrazox_E_CONF469_gas

Title:	picarbutrazox_E_CONF469_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401435
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_CONF469_gas
O	-3.324304	2.532681	-0.462680
O	2.948483	0.173858	-0.283175
O	-3.456015	1.494534	-2.471440
N	-1.503011	1.656744	-1.296250
N	0.639729	1.042036	-1.623548
N	0.887778	-3.390111	0.202483
N	2.419276	-1.059051	-0.148788
N	1.544470	-3.485690	2.241430
N	0.478913	-4.545321	0.710420
N	0.874905	-4.586570	1.920848
C	-4.726784	2.891835	-0.355184
C	-5.133487	3.837646	-1.479104
C	-5.603296	1.645750	-0.316367
C	-4.792650	3.615621	0.983876
C	-2.840779	1.863926	-1.504162
C	-0.587616	1.021246	-2.119174
C	1.622857	0.459462	-2.292053
C	2.188913	-1.420965	1.052825
C	2.472926	-0.664466	2.288680
C	2.984781	0.515675	-1.652313
C	-0.898849	0.413365	-3.340316
C	1.557649	-2.735342	1.165925
C	1.425799	-0.172457	-3.507907
C	0.139294	-0.180710	-4.029595
C	3.701549	-0.038699	2.487567
C	1.494334	-0.565697	3.274961
C	3.941067	0.675849	3.649080
C	1.730640	0.164418	4.427271
C	2.954684	0.786546	4.617761
C	0.560700	-3.037031	-1.160208
H	-6.138382	4.214533	-1.285104
H	-5.142988	3.349348	-2.450413
H	-4.464563	4.698093	-1.527297
H	-5.269730	0.957274	0.461475
H	-6.628076	1.934391	-0.079627
H	-5.616769	1.117995	-1.266772
H	-4.485180	2.964646	1.802960
H	-5.814163	3.940283	1.180470
H	-4.153973	4.499531	0.990941
H	-1.093545	2.021720	-0.449150
H	3.685413	-0.126781	-2.195926
H	3.373016	1.535407	-1.674122
H	-1.903967	0.408826	-3.727256
H	2.246351	-0.651036	-4.024898
H	-0.061233	-0.663580	-4.977084
H	4.481933	-0.120383	1.744647
H	0.542291	-1.061826	3.145528
H	4.902739	1.148493	3.797570
H	0.959288	0.238207	5.182024
H	3.142434	1.350409	5.521934
H	0.115890	-2.046026	-1.201489
H	1.448427	-3.040674	-1.786077
H	-0.150315	-3.774176	-1.520135

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	C15	1.328802
O1	C11	1.451722
O2	C20	1.411629
O2	N7	1.348401
O3	C15	1.204405
N4	C15	1.369589
N4	C16	1.385283
N4	H40	1.009182
N5	C17	1.323946
N5	C16	1.323803
N6	C22	1.343752
N6	C30	1.445189
N6	N9	1.326530
N7	C18	1.275901
N8	C22	1.311452
N8	N10	1.327790
N9	N10	1.274224
C11	C14	1.523577
C11	C12	1.524192
C11	C13	1.523978
C12	H33	1.090940
C12	H31	1.090639
C12	H32	1.087183
C13	H36	1.087187
C13	H34	1.091010
C13	H35	1.090657
C14	H39	1.090530
C14	H37	1.090507
C14	H38	1.089745
C16	C21	1.399133
C17	C20	1.505744
C17	C23	1.384361
C18	C22	1.462489
C18	C19	1.476581
C19	C26	1.392892
C19	C25	1.393074
C20	H42	1.091355
C20	H41	1.095057
C21	H43	1.077035
C21	C24	1.380497
C23	H44	1.081491
C23	C24	1.388280
C24	H45	1.082178
C25	H46	1.080556
C25	C27	1.384579
C26	H47	1.081334
C26	C28	1.384459
C27	C29	1.386920
C27	H48	1.081783
C28	C29	1.386223
C28	H49	1.081703
C29	H50	1.081998
C30	H52	1.086179
C30	H53	1.085575
C30	H51	1.087038

Total SCF energy

	Value	Units
Total Energy	-1384.96989064	Eh
Nuclear Repulsion	2867.33682225	Eh
Electronic Energy	-4252.30671289	Eh
One Electron Energy	-7583.68009106	Eh
Two Electron Energy	3331.37337817	Eh
Potential Energy	-2764.27386173	Eh
Kinetic Energy	1379.30397109	Eh
Virial Ratio	2.00410781
Dispersion correction	-0.026258446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.16352	25.00169	-0.16182
y	21.56540	-19.40300	2.16240
z	-4.03121	2.81504	-1.21616
μ [Debye]			6.31943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96989064	Eh
Final Single Point Energy	-1384.99614909
Nuclear Repulsion	2867.33682225	Eh
Dispersion correction	-0.026258446	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License