picarbutrazox_Z_CONF91_water

Title:	picarbutrazox_Z_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400752
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_CONF91_water
O	-4.281536	0.236460	0.066570
O	2.091258	-1.271715	1.588984
O	-4.170795	-1.555675	-1.309900
N	-2.518041	-1.052535	0.185423
N	-0.511769	-1.937006	0.735861
N	1.512220	1.766408	1.860552
N	2.588933	-0.883764	0.390639
N	3.579821	1.608836	2.396744
N	1.696025	2.480329	2.957232
N	2.929330	2.380700	3.265451
C	-5.565261	0.755762	-0.401041
C	-5.494867	1.138295	-1.872234
C	-6.684021	-0.235422	-0.117359
C	-5.750964	2.004595	0.448321
C	-3.713856	-0.848204	-0.438109
C	-1.580366	-2.052157	-0.040405
C	0.483615	-2.806948	0.611848
C	2.888042	0.355133	0.349227
C	3.421432	0.922204	-0.898174
C	1.660453	-2.621891	1.528506
C	-1.718455	-3.081454	-0.974789
C	2.683547	1.226250	1.520834
C	0.451866	-3.852448	-0.293484
C	-0.679479	-3.984670	-1.086022
C	4.040201	2.171661	-0.904452
C	3.313814	0.213258	-2.098613
C	4.554865	2.694483	-2.082712
C	3.826028	0.740272	-3.270020
C	4.451684	1.982229	-3.267197
C	0.217725	1.613902	1.228608
H	-5.443398	0.278292	-2.536273
H	-4.638387	1.784644	-2.069855
H	-6.394439	1.697022	-2.132472
H	-6.633390	-1.125217	-0.741280
H	-6.681801	-0.542428	0.929513
H	-7.641312	0.247835	-0.315418
H	-6.693296	2.486194	0.189268
H	-4.950501	2.726270	0.279113
H	-5.781273	1.764087	1.512003
H	-2.242678	-0.378830	0.888495
H	1.384488	-2.869788	2.554748
H	2.483784	-3.276333	1.233443
H	-2.592067	-3.178480	-1.595934
H	1.284651	-4.536843	-0.378140
H	-0.751068	-4.789616	-1.805347
H	4.140459	2.744775	0.007619
H	2.817551	-0.747386	-2.118727
H	5.038584	3.661948	-2.069259
H	3.730978	0.182702	-4.192297
H	4.851090	2.391788	-4.185524
H	-0.097846	0.575528	1.288148
H	-0.494611	2.242541	1.751860
H	0.275361	1.922779	0.188388

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	1.461603
O1	C15	1.324182
O2	N7	1.354333
O2	C20	1.418529
O3	C15	1.212158
N4	C15	1.364008
N4	H40	1.011935
N4	C16	1.389056
N5	C16	1.325801
N5	C17	1.327768
N6	C30	1.448561
N6	C22	1.333861
N6	N9	1.321429
N7	C18	1.275165
N8	C22	1.310304
N8	N10	1.331752
N9	N10	1.275134
C11	C12	1.521741
C11	C14	1.521672
C11	C13	1.521363
C12	H32	1.091045
C12	H31	1.087751
C12	H33	1.090472
C13	H35	1.090962
C13	H34	1.087923
C13	H36	1.090491
C14	H37	1.089512
C14	H38	1.090957
C14	H39	1.090955
C16	C21	1.396995
C17	C20	1.503149
C17	C23	1.383367
C18	C19	1.470403
C18	C22	1.474220
C19	C25	1.394295
C19	C26	1.398299
C20	H41	1.091230
C20	H42	1.092351
C21	C24	1.381175
C21	H43	1.076305
C23	H44	1.081247
C23	C24	1.387639
C24	H45	1.081893
C25	C27	1.387991
C25	H46	1.081843
C26	C28	1.382860
C26	H47	1.081443
C27	H48	1.081736
C27	C29	1.385986
C28	H49	1.081903
C28	C29	1.390651
C29	H50	1.081937
C30	H53	1.086639
C30	H52	1.084621
C30	H51	1.086900

Solvation input


CPCM Dielectric	-0.04847796Eh
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	-1384.99728146	Eh
Nuclear Repulsion	2859.49646107	Eh
Electronic Energy	-4244.49374254	Eh
One Electron Energy	-7568.05664028	Eh
Two Electron Energy	3323.56289774	Eh
Potential Energy	-2764.21983767	Eh
Kinetic Energy	1379.22255621	Eh
Virial Ratio	2.00418694
Dispersion correction	-0.026292811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.04070	30.87369	-2.16701
y	4.16046	-4.74072	-0.58025
z	-13.08342	10.78393	-2.29949
μ [Debye]			8.16557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99728146	Eh
Final Single Point Energy	-1385.02357428
CPCM Dielectric	-0.04847796	Eh
Nuclear Repulsion	2859.49646107	Eh
Dispersion correction	-0.026292811	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License