picarbutrazox_Z_CONF107_water

Title:	picarbutrazox_Z_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400845
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_CONF107_water
O	-4.136209	0.404033	0.488552
O	1.923669	-1.960855	-1.110756
O	-3.765596	-0.578187	2.492238
N	-2.396192	-0.908821	0.693963
N	-0.483822	-2.054157	0.314945
N	1.261211	0.557480	-2.799960
N	2.479931	-1.046065	-0.283445
N	3.308475	0.162088	-3.288102
N	1.383207	0.645020	-4.112695
N	2.605215	0.410672	-4.390969
C	-5.354493	1.123943	0.857295
C	-5.069644	2.141652	1.951831
C	-5.726189	1.843583	-0.431285
C	-6.461857	0.154271	1.243206
C	-3.473668	-0.370369	1.333886
C	-1.430430	-1.770899	1.198965
C	0.522496	-2.845909	0.664794
C	2.741831	0.059418	-0.862030
C	3.320837	1.160715	-0.078984
C	1.561787	-3.124933	-0.385369
C	-1.431710	-2.305146	2.489605
C	2.457973	0.253130	-2.295601
C	0.622784	-3.413607	1.922645
C	-0.384885	-3.137768	2.835572
C	3.874197	2.270023	-0.716607
C	3.320700	1.112840	1.318734
C	4.428407	3.303760	0.025725
C	3.871085	2.147274	2.053146
C	4.430691	3.246303	1.410427
C	-0.005494	0.730372	-2.118991
H	-5.945113	2.780680	2.073550
H	-4.229770	2.783492	1.681832
H	-4.862738	1.684630	2.917325
H	-4.941175	2.532202	-0.746627
H	-5.916482	1.139553	-1.242594
H	-6.634795	2.423969	-0.274206
H	-6.610537	-0.600571	0.469400
H	-7.395639	0.709242	1.343256
H	-6.280786	-0.349531	2.190437
H	-2.242172	-0.634976	-0.267856
H	2.443003	-3.591371	0.061164
H	1.167520	-3.807424	-1.140019
H	-2.207303	-2.085617	3.202617
H	1.462093	-4.044337	2.181382
H	-0.352338	-3.563556	3.829678
H	3.890583	2.338143	-1.796220
H	2.880499	0.270455	1.834606
H	4.858969	4.154480	-0.485360
H	3.858558	2.098238	3.133895
H	4.860086	4.053737	1.988747
H	0.093127	1.482288	-1.340661
H	-0.741875	1.059099	-2.843978
H	-0.321762	-0.212628	-1.680526

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	1.462347
O1	C15	1.324103
O2	C20	1.418528
O2	N7	1.353038
O3	C15	1.212514
N4	C15	1.363960
N4	C16	1.389569
N4	H40	1.011834
N5	C16	1.325818
N5	C17	1.327381
N6	C30	1.448500
N6	N9	1.321295
N6	C22	1.333884
N7	C18	1.274929
N8	N10	1.331422
N8	C22	1.310229
N9	N10	1.275013
C11	C14	1.521659
C11	C12	1.521473
C11	C13	1.521998
C12	H32	1.090984
C12	H33	1.088052
C12	H31	1.090696
C13	H34	1.090818
C13	H36	1.089535
C13	H35	1.090913
C14	H38	1.090849
C14	H37	1.091177
C14	H39	1.088049
C16	C21	1.396844
C17	C20	1.503603
C17	C23	1.383665
C18	C22	1.474186
C18	C19	1.470124
C19	C25	1.394035
C19	C26	1.398538
C20	H41	1.092473
C20	H42	1.091209
C21	C24	1.381592
C21	H43	1.076162
C23	H44	1.081298
C23	C24	1.387415
C24	H45	1.081943
C25	C27	1.388099
C25	H46	1.081884
C26	C28	1.382873
C26	H47	1.081440
C27	C29	1.385895
C27	H48	1.081811
C28	C29	1.390723
C28	H49	1.081933
C29	H50	1.082028
C30	H51	1.086693
C30	H52	1.084401
C30	H53	1.086980

Solvation input


CPCM Dielectric	-0.04860101Eh
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	-1384.99711978	Eh
Nuclear Repulsion	2864.84068716	Eh
Electronic Energy	-4249.83780694	Eh
One Electron Energy	-7578.84195511	Eh
Two Electron Energy	3329.00414817	Eh
Potential Energy	-2764.21602654	Eh
Kinetic Energy	1379.21890676	Eh
Virial Ratio	2.00418948
Dispersion correction	-0.026265976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.53048	29.43758	-2.09290
y	11.17720	-10.61807	0.55913
z	14.10588	-11.72724	2.37863
μ [Debye]			8.17762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99711978	Eh
Final Single Point Energy	-1385.02338576
CPCM Dielectric	-0.04860101	Eh
Nuclear Repulsion	2864.84068716	Eh
Dispersion correction	-0.026265976	Eh

Report data

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