picarbutrazox_Z_CONF322_water

Title:	picarbutrazox_Z_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400789
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_CONF322_water
O	-4.672588	0.971849	1.688160
O	2.150139	-1.962719	0.433344
O	-4.987088	-0.320601	-0.142987
N	-3.017237	-0.286478	1.014032
N	-1.091008	-1.467265	0.942669
N	3.470449	-1.093051	-2.247455
N	2.191400	-0.629543	0.664505
N	5.099466	-1.233969	-0.864841
N	4.443093	-1.760725	-2.843522
N	5.406645	-1.835942	-2.012327
C	-6.011780	1.551770	1.749152
C	-7.057347	0.472693	1.989587
C	-5.925546	2.467448	2.961414
C	-6.306261	2.370448	0.500980
C	-4.304075	0.092036	0.769659
C	-2.237094	-1.204903	0.323977
C	-0.238444	-2.323758	0.394703
C	3.068088	-0.030781	-0.042603
C	3.254049	1.419318	0.106555
C	1.055092	-2.566065	1.118270
C	-2.582076	-1.787632	-0.895335
C	3.882289	-0.774996	-1.019923
C	-0.493413	-2.966439	-0.807342
C	-1.685743	-2.681725	-1.452442
C	2.348749	2.180192	0.853065
C	4.340238	2.057179	-0.491497
C	2.537571	3.541784	1.003116
C	4.526674	3.423507	-0.334384
C	3.629902	4.169628	0.413718
C	2.184425	-0.867391	-2.871445
H	-8.009728	0.950846	2.221954
H	-6.787700	-0.153433	2.841600
H	-7.216732	-0.166637	1.123571
H	-5.165219	3.238443	2.828193
H	-6.882428	2.966025	3.111651
H	-5.695225	1.907957	3.869242
H	-6.471061	1.756594	-0.382377
H	-5.498945	3.074614	0.292337
H	-7.213750	2.952276	0.668073
H	-2.576312	0.087288	1.843688
H	1.003489	-2.204417	2.146338
H	1.293031	-3.629778	1.133656
H	-3.506831	-1.560489	-1.397763
H	0.216654	-3.669811	-1.221103
H	-1.925267	-3.157254	-2.394282
H	1.490497	1.707645	1.311035
H	5.058617	1.497776	-1.076004
H	1.827281	4.118611	1.580503
H	5.379287	3.901204	-0.798142
H	3.776125	5.234830	0.535685
H	1.791996	0.093415	-2.551857
H	2.315107	-0.857047	-3.948338
H	1.487262	-1.654949	-2.594785

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	1.324204
O1	C11	1.460638
O2	N7	1.353697
O2	C20	1.425580
O3	C15	1.212311
N4	C15	1.363431
N4	C16	1.388634
N4	H40	1.011160
N5	C16	1.328581
N5	C17	1.326918
N6	C22	1.333269
N6	N9	1.321787
N6	C30	1.447116
N7	C18	1.275578
N8	C22	1.310048
N8	N10	1.331711
N9	N10	1.274745
C11	C12	1.521653
C11	C14	1.521475
C11	C13	1.521671
C12	H31	1.090713
C12	H33	1.088177
C12	H32	1.091178
C13	H34	1.090999
C13	H36	1.090976
C13	H35	1.089391
C14	H39	1.090862
C14	H37	1.088253
C14	H38	1.091394
C16	C21	1.394743
C17	C23	1.386708
C17	C20	1.501831
C18	C19	1.469563
C18	C22	1.473748
C19	C26	1.394396
C19	C25	1.398490
C20	H41	1.091044
C20	H42	1.090109
C21	H43	1.076661
C21	C24	1.383179
C23	H44	1.081723
C23	C24	1.385232
C24	H45	1.081925
C25	C27	1.382788
C25	H46	1.081496
C26	C28	1.387910
C26	H47	1.081965
C27	C29	1.390958
C27	H48	1.081951
C28	C29	1.385840
C28	H49	1.081765
C29	H50	1.082087
C30	H52	1.084843
C30	H53	1.087577
C30	H51	1.085949

Solvation input


CPCM Dielectric	-0.04943999Eh
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	-1384.99747126	Eh
Nuclear Repulsion	2799.84799723	Eh
Electronic Energy	-4184.84546849	Eh
One Electron Energy	-7448.81640030	Eh
Two Electron Energy	3263.97093181	Eh
Potential Energy	-2764.22047497	Eh
Kinetic Energy	1379.22300370	Eh
Virial Ratio	2.00418675
Dispersion correction	-0.025626221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.62412	35.53509	-3.08903
y	16.31388	-14.57144	1.74244
z	7.66470	-7.52281	0.14188
μ [Debye]			9.02188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99747126	Eh
Final Single Point Energy	-1385.02309748
CPCM Dielectric	-0.04943999	Eh
Nuclear Repulsion	2799.84799723	Eh
Dispersion correction	-0.025626221	Eh

Report data

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