picarbutrazox_Z_CONF242_water

Title:	picarbutrazox_Z_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400815
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_CONF242_water
O	-5.801265	-0.669141	1.742753
O	1.714879	-1.510068	-0.864455
O	-5.252947	1.220850	0.624610
N	-3.828423	-0.557306	0.809340
N	-1.724465	-1.027625	0.132020
N	3.921064	-0.685739	-2.768215
N	2.252594	-0.581952	-0.034876
N	5.078781	-1.828093	-1.375091
N	4.725650	-1.470626	-3.464013
N	5.410943	-2.142597	-2.624961
C	-7.124444	-0.248063	2.195743
C	-7.618304	-1.467654	2.960647
C	-7.017159	0.944666	3.133934
C	-8.042968	0.029502	1.014723
C	-4.999683	0.105843	1.027664
C	-2.717277	-0.148835	0.083795
C	-0.604051	-0.789683	-0.538709
C	3.445392	-0.260115	-0.351045
C	4.120511	0.796773	0.417889
C	0.422856	-1.883348	-0.425150
C	-2.625675	1.044630	-0.632504
C	4.141741	-0.915896	-1.472603
C	-0.419781	0.352560	-1.300550
C	-1.454450	1.275935	-1.327926
C	5.506049	0.946100	0.370989
C	3.369520	1.678840	1.200904
C	6.128552	1.948481	1.101559
C	3.995380	2.677312	1.925596
C	5.377986	2.815029	1.881140
C	2.955082	0.177568	-3.413221
H	-7.685388	-2.343688	2.313723
H	-8.612603	-1.272004	3.360386
H	-6.962590	-1.706744	3.799117
H	-6.309894	0.747889	3.941031
H	-6.720742	1.860595	2.626981
H	-7.991765	1.124176	3.588703
H	-9.062938	0.145711	1.382420
H	-8.040718	-0.804276	0.311066
H	-7.786116	0.939527	0.477103
H	-3.731959	-1.471991	1.229192
H	0.457651	-2.256274	0.601479
H	0.141650	-2.719772	-1.067937
H	-3.426195	1.763796	-0.658793
H	0.487057	0.531974	-1.858734
H	-1.350137	2.187247	-1.901771
H	6.114015	0.281054	-0.227144
H	2.291622	1.594910	1.228981
H	7.204833	2.048661	1.058245
H	3.400794	3.357538	2.520969
H	5.864600	3.598482	2.446921
H	2.059495	-0.383990	-3.667774
H	2.700547	0.994603	-2.744742
H	3.397265	0.586654	-4.316576

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	1.324570
O1	C11	1.460585
O2	N7	1.356001
O2	C20	1.414797
O3	C15	1.212368
N4	C15	1.363555
N4	H40	1.011054
N4	C16	1.388492
N5	C16	1.326753
N5	C17	1.327336
N6	C22	1.334272
N6	C30	1.447222
N6	N9	1.321946
N7	C18	1.275268
N8	C22	1.311357
N8	N10	1.330947
N9	N10	1.274825
C11	C12	1.521965
C11	C14	1.521689
C11	C13	1.521287
C12	H32	1.089358
C12	H31	1.091076
C12	H33	1.090943
C13	H35	1.088021
C13	H34	1.091032
C13	H36	1.090365
C14	H38	1.091020
C14	H37	1.090433
C14	H39	1.087729
C16	C21	1.394932
C17	C23	1.385307
C17	C20	1.504505
C18	C22	1.474057
C18	C19	1.471074
C19	C26	1.398264
C19	C25	1.394351
C20	H42	1.091722
C20	H41	1.092818
C21	C24	1.381623
C21	H43	1.076440
C23	C24	1.387051
C23	H44	1.079868
C24	H45	1.081975
C25	C27	1.387808
C25	H46	1.081514
C26	C28	1.383411
C26	H47	1.081525
C27	H48	1.081801
C27	C29	1.386363
C28	C29	1.390159
C28	H49	1.081993
C29	H50	1.081989
C30	H51	1.087300
C30	H53	1.085784
C30	H52	1.085909

Solvation input


CPCM Dielectric	-0.04901518Eh
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	-1384.99802608	Eh
Nuclear Repulsion	2737.62385241	Eh
Electronic Energy	-4122.62187849	Eh
One Electron Energy	-7324.18255430	Eh
Two Electron Energy	3201.56067582	Eh
Potential Energy	-2764.20802010	Eh
Kinetic Energy	1379.20999402	Eh
Virial Ratio	2.00419663
Dispersion correction	-0.025304253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.41797	38.01945	-2.39852
y	8.91813	-7.00069	1.91745
z	13.39925	-13.05100	0.34825
μ [Debye]			7.85525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99802608	Eh
Final Single Point Energy	-1385.02333033
CPCM Dielectric	-0.04901518	Eh
Nuclear Repulsion	2737.62385241	Eh
Dispersion correction	-0.025304253	Eh

Report data

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