picarbutrazox_E_CONF90_water

Title:	picarbutrazox_E_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401099
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_CONF90_water
O	-4.444415	1.010950	-2.678707
O	2.861072	-0.407125	-0.642930
O	-3.806680	2.733585	-1.357407
N	-2.330215	1.178126	-2.143774
N	-0.118231	0.777925	-1.902391
N	0.205518	-2.416740	1.878653
N	2.005300	-1.144894	0.092864
N	1.876924	-3.003581	3.087777
N	-0.238535	-3.232583	2.820778
N	0.764444	-3.572203	3.532451
C	-5.868186	1.335397	-2.735191
C	-6.434795	0.211817	-3.591083
C	-6.493041	1.292477	-1.348137
C	-6.088184	2.672955	-3.426061
C	-3.565953	1.735836	-2.002822
C	-1.126664	1.582173	-1.580509
C	1.092989	1.033985	-1.428388
C	2.450175	-1.492859	1.236139
C	3.782970	-1.185898	1.795849
C	2.187946	0.073892	-1.801856
C	-0.962981	2.697239	-0.760180
C	1.528828	-2.279387	2.047318
C	1.362755	2.119118	-0.607288
C	0.308580	2.953586	-0.278076
C	4.943719	-1.568513	1.127625
C	3.875960	-0.501080	3.005298
C	6.184788	-1.268804	1.669210
C	5.118863	-0.192213	3.536411
C	6.274812	-0.578058	2.870612
C	-0.711409	-1.831356	0.920126
H	-7.509978	0.345826	-3.705004
H	-6.267096	-0.763675	-3.132047
H	-5.992133	0.205810	-4.588174
H	-6.189464	2.123166	-0.715089
H	-7.577572	1.341168	-1.450367
H	-6.253505	0.358503	-0.837497
H	-5.576916	2.705849	-4.389263
H	-5.759562	3.520708	-2.828266
H	-7.154355	2.800952	-3.615794
H	-2.261830	0.340633	-2.706196
H	1.787406	-0.754640	-2.388910
H	2.962902	0.569692	-2.387284
H	-1.782401	3.345314	-0.501133
H	2.362352	2.306706	-0.239299
H	0.471139	3.813634	0.357929
H	4.883244	-2.115949	0.195917
H	2.976735	-0.201053	3.528757
H	7.083140	-1.576530	1.150455
H	5.183052	0.346465	4.472624
H	7.244729	-0.343363	3.289079
H	-0.537566	-2.233550	-0.073383
H	-1.719107	-2.076527	1.239797
H	-0.593523	-0.751348	0.902091

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	1.324377
O1	C11	1.461362
O2	C20	1.423933
O2	N7	1.348348
O3	C15	1.212441
N4	H40	1.011133
N4	C16	1.388905
N4	C15	1.363069
N5	C17	1.325632
N5	C16	1.329421
N6	C22	1.341068
N6	N9	1.323020
N6	C30	1.449898
N7	C18	1.275175
N8	N10	1.326151
N8	C22	1.314604
N9	N10	1.275848
C11	C13	1.521908
C11	C14	1.521434
C11	C12	1.521850
C12	H33	1.090952
C12	H31	1.089475
C12	H32	1.091064
C13	H34	1.087636
C13	H35	1.090426
C13	H36	1.091072
C14	H38	1.088134
C14	H39	1.090460
C14	H37	1.090979
C16	C21	1.393953
C17	C20	1.503392
C17	C23	1.387261
C18	C19	1.477783
C18	C22	1.457916
C19	C26	1.392979
C19	C25	1.392931
C20	H42	1.090459
C20	H41	1.091572
C21	H43	1.076362
C21	C24	1.383837
C23	H44	1.081573
C23	C24	1.384197
C24	H45	1.081947
C25	C27	1.386864
C25	H46	1.082323
C26	C28	1.386466
C26	H47	1.082881
C27	C29	1.388741
C27	H48	1.082053
C28	H49	1.082030
C28	C29	1.388662
C29	H50	1.082098
C30	H53	1.086572
C30	H52	1.085244
C30	H51	1.085837

Solvation input


CPCM Dielectric	-0.04709656Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99738271	Eh
Nuclear Repulsion	2804.10286880	Eh
Electronic Energy	-4189.10025151	Eh
One Electron Energy	-7457.54663463	Eh
Two Electron Energy	3268.44638312	Eh
Potential Energy	-2764.22081825	Eh
Kinetic Energy	1379.22343554	Eh
Virial Ratio	2.00418638
Dispersion correction	-0.025796669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.84572	28.44859	-0.39712
y	13.06762	-11.24191	1.82571
z	-16.96830	14.31994	-2.64836
μ [Debye]			8.23823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99738271	Eh
Final Single Point Energy	-1385.02317938
CPCM Dielectric	-0.04709656	Eh
Nuclear Repulsion	2804.1028688	Eh
Dispersion correction	-0.025796669	Eh

Report data

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