picarbutrazox_Z_CONF361_water

Title:	picarbutrazox_Z_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400780
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_CONF361_water
O	-6.253970	0.482984	-0.101964
O	1.650597	0.101611	-0.449323
O	-5.636405	-1.669078	0.226657
N	-4.126803	-0.014944	-0.225132
N	-1.887915	0.094978	-0.516681
N	3.455625	-0.706750	1.736230
N	2.659367	0.898051	-0.860948
N	4.512100	-1.761334	0.200749
N	3.754481	-1.905515	2.205718
N	4.386473	-2.521256	1.285537
C	-7.691003	0.297893	0.087670
C	-8.239858	1.705015	-0.099871
C	-8.262378	-0.626294	-0.977273
C	-7.993820	-0.189309	1.497144
C	-5.379884	-0.507949	-0.009056
C	-2.913123	-0.690037	-0.212162
C	-0.659958	-0.409184	-0.538102
C	3.794737	0.546767	-0.394801
C	4.984124	1.340640	-0.743064
C	0.404454	0.567361	-0.941840
C	-2.753723	-2.040324	0.101365
C	3.923187	-0.625386	0.488354
C	-0.391906	-1.738069	-0.250220
C	-1.469364	-2.549015	0.075866
C	6.266470	0.881515	-0.444460
C	4.842457	2.579597	-1.376740
C	7.381215	1.636036	-0.783262
C	5.956273	3.329145	-1.708035
C	7.232185	2.859742	-1.415704
C	2.675372	0.235956	2.507972
H	-9.322114	1.694665	0.024433
H	-8.021928	2.089659	-1.097269
H	-7.826968	2.396922	0.635630
H	-9.350966	-0.598170	-0.920233
H	-7.977978	-0.296332	-1.977502
H	-7.956719	-1.662807	-0.852216
H	-9.071222	-0.146447	1.659476
H	-7.523687	0.452371	2.243850
H	-7.678900	-1.215757	1.671992
H	-4.048492	0.971481	-0.432729
H	0.436336	0.648427	-2.033173
H	0.176118	1.555965	-0.536892
H	-3.585482	-2.673053	0.358711
H	0.610880	-2.138648	-0.278287
H	-1.308078	-3.592093	0.313861
H	6.414440	-0.070921	0.044909
H	3.857639	2.964627	-1.602598
H	8.368135	1.260012	-0.548818
H	5.828588	4.287933	-2.192777
H	8.101706	3.448673	-1.675785
H	2.995090	0.192454	3.544330
H	2.845203	1.239632	2.130723
H	1.618046	-0.007043	2.440752

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	1.461261
O1	C15	1.324616
O2	C20	1.418580
O2	N7	1.349581
O3	C15	1.212264
N4	H40	1.011070
N4	C15	1.363802
N4	C16	1.388862
N5	C16	1.326662
N5	C17	1.327598
N6	C22	1.335076
N6	N9	1.321655
N6	C30	1.446746
N7	C18	1.276620
N8	C22	1.311455
N8	N10	1.330424
N9	N10	1.274866
C11	C14	1.521736
C11	C12	1.521974
C11	C13	1.521412
C12	H31	1.089420
C12	H32	1.090985
C12	H33	1.090951
C13	H35	1.090970
C13	H34	1.090444
C13	H36	1.087854
C14	H37	1.090405
C14	H38	1.091031
C14	H39	1.087815
C16	C21	1.395343
C17	C23	1.385880
C17	C20	1.499872
C18	C22	1.473229
C18	C19	1.471789
C19	C25	1.394407
C19	C26	1.398796
C20	H42	1.092455
C20	H41	1.094804
C21	C24	1.381664
C21	H43	1.076288
C23	C24	1.387401
C23	H44	1.080200
C24	H45	1.081973
C25	C27	1.388072
C25	H46	1.080977
C26	C28	1.382810
C26	H47	1.081261
C27	H48	1.081836
C27	C29	1.385514
C28	C29	1.390593
C28	H49	1.081921
C29	H50	1.081919
C30	H51	1.085426
C30	H53	1.086971
C30	H52	1.085599

Solvation input


CPCM Dielectric	-0.04474033Eh
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	-1384.99709468	Eh
Nuclear Repulsion	2704.60162637	Eh
Electronic Energy	-4089.59872104	Eh
One Electron Energy	-7258.38371212	Eh
Two Electron Energy	3168.78499108	Eh
Potential Energy	-2764.20975997	Eh
Kinetic Energy	1379.21266530	Eh
Virial Ratio	2.00419401
Dispersion correction	-0.024521656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.48402	38.00014	-1.48388
y	10.61506	-7.26956	3.34550
z	1.53435	-1.11799	0.41636
μ [Debye]			9.36253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99709468	Eh
Final Single Point Energy	-1385.02161633
CPCM Dielectric	-0.04474033	Eh
Nuclear Repulsion	2704.60162637	Eh
Dispersion correction	-0.024521656	Eh

Report data

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