picarbutrazox_Z_CONF259_water

Title:	picarbutrazox_Z_CONF259_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400809
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_CONF259_water
O	-3.560107	1.301562	1.570314
O	2.466783	-2.078909	0.315108
O	-4.379252	-0.489985	0.455982
N	-2.222816	-0.387648	1.205030
N	-0.423851	-1.748471	1.171229
N	2.478421	-1.092872	-2.520022
N	2.337948	-0.769793	0.630752
N	4.452894	-0.429884	-2.022558
N	3.272956	-1.404446	-3.529887
N	4.443053	-1.001986	-3.224096
C	-4.771457	2.117206	1.539837
C	-5.153820	2.460283	0.107667
C	-5.905975	1.434830	2.290014
C	-4.345619	3.377512	2.279231
C	-3.484156	0.097373	1.024636
C	-1.686112	-1.600747	0.795063
C	0.240751	-2.844634	0.823406
C	2.711097	0.017594	-0.300098
C	2.578858	1.467908	-0.079918
C	1.694580	-2.892730	1.198172
C	-2.369597	-2.577265	0.066686
C	3.218417	-0.491801	-1.585169
C	-0.347230	-3.873598	0.107215
C	-1.676433	-3.725728	-0.264373
C	1.654797	1.944881	0.854940
C	3.350936	2.381978	-0.795060
C	1.519849	3.304399	1.074274
C	3.214247	3.744239	-0.567789
C	2.301259	4.209900	0.366127
C	1.078995	-1.461543	-2.514880
H	-4.305954	2.879150	-0.436163
H	-5.938933	3.216787	0.124640
H	-5.536570	1.607128	-0.448255
H	-6.290402	0.557351	1.774859
H	-5.594233	1.142270	3.293755
H	-6.731676	2.139145	2.395286
H	-5.181293	4.074984	2.324376
H	-3.519645	3.878786	1.772432
H	-4.039855	3.156297	3.302835
H	-1.567109	0.202035	1.700564
H	1.849996	-2.575987	2.231110
H	2.092472	-3.898994	1.076423
H	-3.396832	-2.455950	-0.232334
H	0.216548	-4.758002	-0.155720
H	-2.177061	-4.505708	-0.822413
H	1.025195	1.252184	1.397460
H	4.075270	2.042089	-1.522541
H	0.794316	3.659417	1.794118
H	3.826692	4.440805	-1.124690
H	2.192387	5.272536	0.538239
H	0.969392	-2.516405	-2.277077
H	0.549214	-0.864176	-1.779220
H	0.657896	-1.263073	-3.495655

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	1.460675
O1	C15	1.324237
O2	N7	1.352780
O2	C20	1.427727
O3	C15	1.212251
N4	C16	1.388428
N4	C15	1.363366
N4	H40	1.011549
N5	C17	1.328251
N5	C16	1.325378
N6	N9	1.322192
N6	C30	1.447183
N6	C22	1.335227
N7	C18	1.275029
N8	N10	1.330823
N8	C22	1.311136
N9	N10	1.274602
C11	C12	1.521517
C11	C14	1.521977
C11	C13	1.521688
C12	H32	1.090408
C12	H33	1.087851
C12	H31	1.090907
C13	H35	1.090995
C13	H36	1.090378
C13	H34	1.087722
C14	H38	1.091033
C14	H37	1.089429
C14	H39	1.090960
C16	C21	1.396879
C17	C20	1.502126
C17	C23	1.384709
C18	C19	1.472881
C18	C22	1.472503
C19	C26	1.393936
C19	C25	1.398339
C20	H41	1.091532
C20	H42	1.088902
C21	C24	1.381681
C21	H43	1.076727
C23	C24	1.388065
C23	H44	1.081273
C24	H45	1.081853
C25	C27	1.383693
C25	H46	1.081922
C26	H47	1.081394
C26	C28	1.387837
C27	C29	1.389966
C27	H48	1.081948
C28	C29	1.386574
C28	H49	1.081865
C29	H50	1.081975
C30	H52	1.085685
C30	H53	1.085649
C30	H51	1.086875

Solvation input


CPCM Dielectric	-0.04819831Eh
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	-1384.99462355	Eh
Nuclear Repulsion	2896.29053338	Eh
Electronic Energy	-4281.28515693	Eh
One Electron Energy	-7641.38793419	Eh
Two Electron Energy	3360.10277725	Eh
Potential Energy	-2764.21989086	Eh
Kinetic Energy	1379.22526731	Eh
Virial Ratio	2.00418304
Dispersion correction	-0.027594368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.95168	30.77543	-3.17626
y	16.33768	-15.76383	0.57385
z	10.18615	-8.82601	1.36015
μ [Debye]			8.90279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99462355	Eh
Final Single Point Energy	-1385.02221792
CPCM Dielectric	-0.04819831	Eh
Nuclear Repulsion	2896.29053338	Eh
Dispersion correction	-0.027594368	Eh

Report data

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