picarbutrazox_Z_CONF237_water

Title:	picarbutrazox_Z_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400817
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_CONF237_water
O	-5.475597	0.815214	0.330212
O	1.696238	-1.471933	-1.642816
O	-4.603211	-0.214161	2.147373
N	-3.587409	-0.261617	0.101237
N	-1.648803	-1.068748	-0.731985
N	4.666821	-1.424081	-1.769219
N	1.806384	-0.199511	-1.187501
N	4.546636	-1.494389	0.367830
N	5.557192	-2.304217	-1.347064
N	5.475521	-2.337225	-0.074245
C	-6.673059	1.353588	0.970241
C	-7.565305	0.231621	1.481488
C	-6.303622	2.343025	2.065465
C	-7.362766	2.085303	-0.172165
C	-4.572364	0.092030	0.974723
C	-2.416863	-0.966659	0.348280
C	-0.490714	-1.707090	-0.648345
C	2.962100	0.072753	-0.722587
C	3.204878	1.406828	-0.156024
C	0.332236	-1.769895	-1.905365
C	-2.050536	-1.505232	1.580386
C	4.038669	-0.929972	-0.700811
C	-0.035173	-2.283546	0.528673
C	-0.839012	-2.170867	1.650152
C	4.507023	1.866991	0.033687
C	2.133587	2.233501	0.193929
C	4.733885	3.131691	0.557976
C	2.365445	3.493316	0.715630
C	3.666634	3.947839	0.899642
C	4.457603	-1.156803	-3.175757
H	-7.761280	-0.502466	0.698554
H	-8.524271	0.654198	1.782668
H	-7.151063	-0.283233	2.345754
H	-5.859702	1.869948	2.938765
H	-5.614831	3.102265	1.692221
H	-7.207772	2.855072	2.396266
H	-7.619806	1.405253	-0.985510
H	-6.733881	2.881803	-0.572722
H	-8.285612	2.538742	0.187613
H	-3.678710	0.061639	-0.852380
H	0.342705	-2.780311	-2.316751
H	-0.074680	-1.095461	-2.661501
H	-2.671188	-1.414094	2.455078
H	0.913985	-2.800129	0.570773
H	-0.524594	-2.602238	2.591274
H	5.355626	1.250720	-0.234051
H	1.116875	1.887190	0.067365
H	5.749479	3.476351	0.699009
H	1.527447	4.121757	0.986228
H	3.844564	4.932216	1.311990
H	4.081916	-0.145402	-3.297182
H	5.407071	-1.243521	-3.693275
H	3.748047	-1.864643	-3.595243

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	1.324469
O1	C11	1.460616
O2	N7	1.355914
O2	C20	1.420639
O3	C15	1.212358
N4	C15	1.363151
N4	H40	1.011047
N4	C16	1.388630
N5	C17	1.325008
N5	C16	1.329402
N6	C30	1.446914
N6	N9	1.321217
N6	C22	1.334247
N7	C18	1.275128
N8	N10	1.329899
N8	C22	1.310950
N9	N10	1.275864
C11	C12	1.521935
C11	C14	1.521905
C11	C13	1.521507
C12	H32	1.090365
C12	H31	1.090998
C12	H33	1.087946
C13	H35	1.090958
C13	H34	1.087897
C13	H36	1.090463
C14	H38	1.091034
C14	H39	1.089354
C14	H37	1.090902
C16	C21	1.393679
C17	C23	1.387512
C17	C20	1.503759
C18	C19	1.469589
C18	C22	1.471371
C19	C25	1.394031
C19	C26	1.397684
C20	H41	1.091003
C20	H42	1.091872
C21	C24	1.384098
C21	H43	1.076383
C23	H44	1.081449
C23	C24	1.384402
C24	H45	1.081966
C25	C27	1.387736
C25	H46	1.082405
C26	H47	1.081505
C26	C28	1.383136
C27	C29	1.386311
C27	H48	1.081717
C28	C29	1.390519
C28	H49	1.081851
C29	H50	1.081983
C30	H51	1.085733
C30	H52	1.084820
C30	H53	1.086497

Solvation input


CPCM Dielectric	-0.04832856Eh
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	-1384.99829537	Eh
Nuclear Repulsion	2776.11801833	Eh
Electronic Energy	-4161.11631369	Eh
One Electron Energy	-7402.13151076	Eh
Two Electron Energy	3241.01519706	Eh
Potential Energy	-2764.22892404	Eh
Kinetic Energy	1379.23062867	Eh
Virial Ratio	2.00418180
Dispersion correction	-0.025189657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.70136	35.07938	-1.62198
y	15.63085	-13.69866	1.93219
z	2.07300	-4.51109	-2.43809
μ [Debye]			8.91750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99829537	Eh
Final Single Point Energy	-1385.02348502
CPCM Dielectric	-0.04832856	Eh
Nuclear Repulsion	2776.11801833	Eh
Dispersion correction	-0.025189657	Eh

Report data

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