picarbutrazox_Z_CONF77_gas

Title:	picarbutrazox_Z_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401016
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_Z_CONF77_gas
O	-4.676159	0.076660	0.196938
O	1.941971	-1.583428	1.225035
O	-4.197750	-0.631746	-1.900122
N	-2.803913	-1.007035	-0.128007
N	-0.766680	-1.940964	0.154401
N	1.604496	1.164035	2.279547
N	2.616322	-0.986227	0.214861
N	3.694848	1.100151	2.736739
N	1.770404	1.697590	3.481528
N	3.015656	1.652927	3.740656
C	-5.963338	0.676338	-0.109722
C	-6.946197	-0.373305	-0.614990
C	-6.422123	1.209857	1.241539
C	-5.806143	1.826629	-1.096693
C	-3.936815	-0.524182	-0.729714
C	-1.741810	-1.687960	-0.704613
C	0.316686	-2.587638	-0.258617
C	3.054978	0.172338	0.511561
C	3.790525	0.920904	-0.523595
C	1.389155	-2.806380	0.772919
C	-1.688427	-2.085739	-2.044286
C	2.806846	0.790087	1.826843
C	0.471627	-3.019760	-1.563480
C	-0.558285	-2.760589	-2.457718
C	3.652026	0.565096	-1.867626
C	4.623098	1.986722	-0.188729
C	4.331546	1.261056	-2.849530
C	5.304699	2.678849	-1.178912
C	5.161483	2.321861	-2.509342
C	0.300439	1.052693	1.672518
H	-6.680353	-0.754016	-1.598114
H	-7.939060	0.071845	-0.687345
H	-7.013756	-1.212689	0.078397
H	-7.394878	1.690155	1.139780
H	-6.519911	0.408001	1.974067
H	-5.724453	1.949776	1.635387
H	-6.754945	2.357354	-1.182857
H	-5.523012	1.487488	-2.090135
H	-5.061857	2.543525	-0.747154
H	-2.697989	-0.853861	0.863089
H	0.968121	-3.268005	1.666418
H	2.175976	-3.457347	0.382340
H	-2.494664	-1.874220	-2.726066
H	1.371915	-3.532054	-1.872501
H	-0.479725	-3.081884	-3.487970
H	2.999687	-0.254275	-2.136987
H	4.762937	2.265572	0.846744
H	4.208968	0.978820	-3.886837
H	5.952511	3.499988	-0.902828
H	5.691194	2.866856	-3.279568
H	-0.082177	0.039028	1.761547
H	-0.362551	1.749661	2.175276
H	0.360642	1.312934	0.618149

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	1.452750
O1	C15	1.329031
O2	N7	1.353458
O2	C20	1.416201
O3	C15	1.203957
N4	C15	1.370644
N4	H40	1.008441
N4	C16	1.387154
N5	C16	1.323931
N5	C17	1.327574
N6	C30	1.442722
N6	N9	1.325505
N6	C22	1.338067
N7	C18	1.273861
N8	N10	1.332183
N8	C22	1.308663
N9	N10	1.272712
C11	C14	1.523808
C11	C13	1.523494
C11	C12	1.524158
C12	H33	1.090832
C12	H31	1.087266
C12	H32	1.090491
C13	H36	1.090569
C13	H34	1.089630
C13	H35	1.090474
C14	H39	1.090907
C14	H38	1.087247
C14	H37	1.090559
C16	C21	1.398500
C17	C23	1.383258
C17	C20	1.504029
C18	C22	1.474161
C18	C19	1.474086
C19	C25	1.397212
C19	C26	1.393299
C20	H42	1.093342
C20	H41	1.090279
C21	C24	1.379699
C21	H43	1.076839
C23	H44	1.080952
C23	C24	1.388362
C24	H45	1.082045
C25	H46	1.081421
C25	C27	1.382115
C26	C28	1.387113
C26	H47	1.081442
C27	H48	1.081984
C27	C29	1.389183
C28	H49	1.081736
C28	C29	1.384917
C29	H50	1.082063
C30	H53	1.087678
C30	H51	1.087124
C30	H52	1.085397

Total SCF energy

	Value	Units
Total Energy	-1384.97193425	Eh
Nuclear Repulsion	2841.75631015	Eh
Electronic Energy	-4226.72824440	Eh
One Electron Energy	-7532.10687548	Eh
Two Electron Energy	3305.37863108	Eh
Potential Energy	-2764.26870780	Eh
Kinetic Energy	1379.29677355	Eh
Virial Ratio	2.00411453
Dispersion correction	-0.026309320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.37579	32.51192	-1.86387
y	5.15049	-5.66692	-0.51643
z	-10.86702	9.10540	-1.76162
μ [Debye]			6.64962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97193425	Eh
Final Single Point Energy	-1384.99824357
Nuclear Repulsion	2841.75631015	Eh
Dispersion correction	-0.026309320	Eh

Report data

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