picarbutrazox_Z_CONF109_water

Title:	picarbutrazox_Z_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400844
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_CONF109_water
O	-5.770294	-0.921556	0.307088
O	1.733129	-1.318443	-0.905631
O	-4.880765	0.184774	2.069111
N	-3.594490	-0.878685	0.507011
N	-1.401520	-1.390446	0.305860
N	2.086501	1.346995	-2.193081
N	2.800815	-0.960538	-0.156984
N	3.760757	0.395059	-3.130419
N	2.068319	1.674731	-3.473053
N	3.069307	1.103570	-4.019550
C	-7.178081	-0.704610	0.631682
C	-7.896009	-1.432616	-0.495422
C	-7.531013	-1.342690	1.967366
C	-7.520355	0.777465	0.592587
C	-4.775012	-0.474927	1.057425
C	-2.304250	-0.692334	0.986018
C	-0.123086	-1.325868	0.657369
C	3.512565	-0.049876	-0.697634
C	4.734371	0.401646	-0.017108
C	0.833251	-2.142014	-0.168946
C	-1.960155	0.141903	2.048200
C	3.135482	0.548247	-1.988669
C	0.316947	-0.551491	1.721578
C	-0.625990	0.195727	2.408626
C	5.241888	-0.306067	1.076720
C	5.390506	1.558173	-0.437078
C	6.375737	0.138482	1.731746
C	6.530788	1.997262	0.221237
C	7.025952	1.292200	1.306993
C	1.057828	1.788536	-1.276672
H	-8.973411	-1.338135	-0.365261
H	-7.652892	-2.496185	-0.502100
H	-7.639893	-1.012996	-1.469371
H	-8.615968	-1.352639	2.076317
H	-7.187751	-2.377424	2.012174
H	-7.123613	-0.803187	2.819753
H	-8.603272	0.890543	0.652370
H	-7.193772	1.231522	-0.344135
H	-7.087746	1.336028	1.420011
H	-3.647257	-1.471619	-0.310390
H	1.397283	-2.840986	0.452691
H	0.282088	-2.710977	-0.915628
H	-2.690798	0.727789	2.579133
H	1.358071	-0.533084	2.010647
H	-0.324805	0.824548	3.235902
H	4.752485	-1.209455	1.413618
H	5.017727	2.133200	-1.274671
H	6.757157	-0.419758	2.576350
H	7.028726	2.895816	-0.117724
H	7.915794	1.634383	1.818515
H	0.159155	1.190174	-1.402244
H	1.419855	1.695839	-0.257538
H	0.831578	2.831647	-1.474750

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	1.460921
O1	C15	1.324035
O2	N7	1.352228
O2	C20	1.425045
O3	C15	1.212393
N4	H40	1.011187
N4	C15	1.363675
N4	C16	1.388846
N5	C17	1.327450
N5	C16	1.328494
N6	C22	1.334220
N6	C30	1.446697
N6	N9	1.321389
N7	C18	1.276008
N8	C22	1.310736
N8	N10	1.330656
N9	N10	1.275485
C11	C14	1.521587
C11	C13	1.521762
C11	C12	1.521768
C12	H33	1.090987
C12	H31	1.089341
C12	H32	1.091022
C13	H36	1.087935
C13	H34	1.090457
C13	H35	1.091105
C14	H39	1.088014
C14	H37	1.090445
C14	H38	1.090996
C16	C21	1.393766
C17	C23	1.387743
C17	C20	1.504484
C18	C22	1.471976
C18	C19	1.469625
C19	C25	1.398174
C19	C26	1.394433
C20	H42	1.088592
C20	H41	1.092303
C21	C24	1.383040
C21	H43	1.076565
C23	H44	1.080666
C23	C24	1.385460
C24	H45	1.081903
C25	C27	1.382858
C25	H46	1.081261
C26	C28	1.387956
C26	H47	1.082212
C27	H48	1.081882
C27	C29	1.390777
C28	C29	1.386061
C28	H49	1.081775
C29	H50	1.081925
C30	H53	1.085589
C30	H52	1.085491
C30	H51	1.086931

Solvation input


CPCM Dielectric	-0.04705345Eh
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	-1384.99665389	Eh
Nuclear Repulsion	2767.21730469	Eh
Electronic Energy	-4152.21395858	Eh
One Electron Energy	-7383.21853602	Eh
Two Electron Energy	3231.00457744	Eh
Potential Energy	-2764.22032706	Eh
Kinetic Energy	1379.22367317	Eh
Virial Ratio	2.00418567
Dispersion correction	-0.026145233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.97956	35.40731	-1.57224
y	-0.16365	0.35644	0.19280
z	13.47282	-10.72574	2.74708
μ [Debye]			8.06018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99665389	Eh
Final Single Point Energy	-1385.02279912
CPCM Dielectric	-0.04705345	Eh
Nuclear Repulsion	2767.21730469	Eh
Dispersion correction	-0.026145233	Eh

Report data

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