picarbutrazox_Z_CONF66_water

Title:	picarbutrazox_Z_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400764
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_CONF66_water
O	-4.930681	-0.184475	0.227816
O	1.806996	-1.744748	-1.114911
O	-4.081394	-0.148027	2.325042
N	-2.915372	-0.977078	0.543858
N	-0.877777	-1.912996	0.242321
N	1.396438	0.943248	-2.398476
N	2.673435	-1.077376	-0.318900
N	3.305037	0.495129	-3.261524
N	1.336496	1.246896	-3.683612
N	2.477201	0.977624	-4.185320
C	-6.216541	0.440147	0.533629
C	-6.926142	0.426822	-0.812640
C	-7.005657	-0.386494	1.538888
C	-6.015503	1.874173	1.000267
C	-3.998514	-0.403753	1.142715
C	-1.732379	-1.415460	1.125606
C	0.299760	-2.369167	0.658090
C	3.087423	0.018088	-0.823534
C	4.017413	0.849657	-0.042694
C	1.241079	-2.848581	-0.407753
C	-1.448545	-1.361554	2.492963
C	2.619425	0.472394	-2.144238
C	0.672545	-2.367787	1.990674
C	-0.228363	-1.853290	2.912683
C	4.176791	0.621906	1.327883
C	4.741458	1.877324	-0.645347
C	5.045147	1.401095	2.070509
C	5.614214	2.653738	0.104415
C	5.769274	2.420063	1.461601
C	0.244225	1.065119	-1.531006
H	-6.372305	0.992131	-1.563397
H	-7.910451	0.882885	-0.711252
H	-7.067201	-0.590812	-1.179967
H	-7.064225	-1.431217	1.229570
H	-6.595468	-0.342914	2.545333
H	-8.024722	-0.001138	1.585574
H	-6.988946	2.359562	1.078123
H	-5.420908	2.441004	0.282315
H	-5.539481	1.941296	1.976495
H	-2.958917	-1.117284	-0.456796
H	2.033055	-3.469926	0.014268
H	0.712901	-3.424468	-1.166506
H	-2.146096	-0.958293	3.206647
H	1.635327	-2.752641	2.296455
H	0.020114	-1.829251	3.965294
H	3.607732	-0.156863	1.817612
H	4.643059	2.077192	-1.703593
H	5.152062	1.218088	3.131494
H	6.173740	3.443214	-0.379209
H	6.446757	3.029162	2.045296
H	-0.291779	1.974987	-1.782252
H	-0.412499	0.208520	-1.655068
H	0.575020	1.126662	-0.498830

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	1.461886
O1	C15	1.324409
O2	N7	1.352677
O2	C20	1.427859
O3	C15	1.212502
N4	C16	1.389274
N4	H40	1.011367
N4	C15	1.364012
N5	C16	1.325926
N5	C17	1.329492
N6	C30	1.447395
N6	N9	1.321881
N6	C22	1.334930
N7	C18	1.275180
N8	C22	1.311072
N8	N10	1.330982
N9	N10	1.274922
C11	C14	1.521380
C11	C12	1.521891
C11	C13	1.522033
C12	H32	1.089558
C12	H31	1.090846
C12	H33	1.091057
C13	H34	1.091125
C13	H35	1.087697
C13	H36	1.090492
C14	H39	1.088174
C14	H37	1.090530
C14	H38	1.091007
C16	C21	1.397545
C17	C23	1.383745
C17	C20	1.500647
C18	C19	1.471767
C18	C22	1.472982
C19	C26	1.394106
C19	C25	1.398482
C20	H42	1.089185
C20	H41	1.091511
C21	C24	1.380874
C21	H43	1.076356
C23	H44	1.081001
C23	C24	1.387964
C24	H45	1.081808
C25	H46	1.081732
C25	C27	1.382993
C26	H47	1.081441
C26	C28	1.388044
C27	H48	1.081948
C27	C29	1.390476
C28	H49	1.081773
C28	C29	1.385858
C29	H50	1.081982
C30	H53	1.085634
C30	H51	1.085488
C30	H52	1.086480

Solvation input


CPCM Dielectric	-0.04614283Eh
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	-1384.99659935	Eh
Nuclear Repulsion	2830.87956581	Eh
Electronic Energy	-4215.87616516	Eh
One Electron Energy	-7510.76535700	Eh
Two Electron Energy	3294.88919184	Eh
Potential Energy	-2764.21501960	Eh
Kinetic Energy	1379.21842026	Eh
Virial Ratio	2.00418946
Dispersion correction	-0.026424482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.63368	31.82744	-1.80624
y	6.21608	-6.17335	0.04273
z	13.27272	-10.57714	2.69558
μ [Debye]			8.24832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99659935	Eh
Final Single Point Energy	-1385.02302383
CPCM Dielectric	-0.04614283	Eh
Nuclear Repulsion	2830.87956581	Eh
Dispersion correction	-0.026424482	Eh

Report data

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