picarbutrazox_Z_CONF249_water

Title:	picarbutrazox_Z_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400813
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_CONF249_water
O	-3.968401	1.171324	-0.285964
O	2.192054	-2.121490	-0.954279
O	-4.271965	-0.485149	1.227268
N	-2.584331	-0.518748	-0.312591
N	-0.830938	-1.862297	-0.771163
N	3.358196	-0.841142	1.526273
N	1.940102	-0.845111	-1.324695
N	4.953910	-0.387302	0.171533
N	4.496609	-1.105944	2.144459
N	5.437746	-0.828003	1.330760
C	-5.099871	2.007918	0.106503
C	-4.993695	3.184218	-0.852630
C	-6.413524	1.273832	-0.116113
C	-4.945798	2.495566	1.539770
C	-3.676586	0.020368	0.300023
C	-1.900563	-1.688189	-0.008472
C	-0.053597	-2.922389	-0.581501
C	2.656420	0.010012	-0.706971
C	2.438734	1.439488	-0.982547
C	1.180409	-3.006698	-1.434594
C	-2.272512	-2.603951	0.978315
C	3.649146	-0.400399	0.300274
C	-0.330365	-3.883910	0.376172
C	-1.466059	-3.711492	1.155970
C	1.208242	1.870396	-1.487268
C	3.435015	2.381718	-0.731070
C	0.987990	3.212857	-1.740439
C	3.209547	3.726175	-0.990238
C	1.987830	4.146496	-1.493525
C	2.075019	-1.096533	2.145221
H	-4.050777	3.718427	-0.725707
H	-5.803173	3.887691	-0.661324
H	-5.070523	2.861112	-1.891919
H	-7.236780	1.975678	0.019503
H	-6.478215	0.884206	-1.133092
H	-6.566329	0.453414	0.581736
H	-3.964899	2.946391	1.697712
H	-5.090331	1.709114	2.277093
H	-5.694496	3.264709	1.731382
H	-2.166062	0.015271	-1.062850
H	1.623932	-3.999498	-1.376219
H	0.954895	-2.785733	-2.479363
H	-3.150865	-2.467357	1.585610
H	0.319285	-4.738067	0.507845
H	-1.725456	-4.440851	1.911722
H	0.414072	1.156626	-1.661725
H	4.397540	2.075859	-0.343956
H	0.027709	3.533425	-2.122221
H	3.994104	4.444940	-0.794971
H	1.811280	5.196267	-1.687164
H	2.138823	-0.852957	3.200824
H	1.322412	-0.463109	1.686478
H	1.798796	-2.141631	2.026791

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	1.460871
O1	C15	1.324098
O2	N7	1.352713
O2	C20	1.427488
O3	C15	1.212356
N4	C16	1.388387
N4	H40	1.011441
N4	C15	1.363438
N5	C16	1.325183
N5	C17	1.328166
N6	C22	1.334908
N6	N9	1.322217
N6	C30	1.447365
N7	C18	1.275120
N8	C22	1.311165
N8	N10	1.331211
N9	N10	1.274793
C11	C14	1.521773
C11	C12	1.521477
C11	C13	1.521225
C12	H31	1.091138
C12	H33	1.091064
C12	H32	1.089370
C13	H35	1.090981
C13	H34	1.090289
C13	H36	1.087855
C14	H38	1.087677
C14	H37	1.091032
C14	H39	1.090342
C16	C21	1.396680
C17	C23	1.385013
C17	C20	1.502547
C18	C22	1.472578
C18	C19	1.471982
C19	C26	1.394136
C19	C25	1.398047
C20	H41	1.088932
C20	H42	1.091432
C21	C24	1.381512
C21	H43	1.076554
C23	C24	1.388385
C23	H44	1.081188
C24	H45	1.081856
C25	C27	1.383766
C25	H46	1.081947
C26	H47	1.081601
C26	C28	1.387649
C27	H48	1.081971
C27	C29	1.390082
C28	C29	1.386564
C28	H49	1.081796
C29	H50	1.081982
C30	H51	1.085218
C30	H52	1.085398
C30	H53	1.087453

Solvation input


CPCM Dielectric	-0.04847449Eh
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	-1384.99509813	Eh
Nuclear Repulsion	2882.65247185	Eh
Electronic Energy	-4267.64756997	Eh
One Electron Energy	-7614.23953622	Eh
Two Electron Energy	3346.59196624	Eh
Potential Energy	-2764.21629854	Eh
Kinetic Energy	1379.22120041	Eh
Virial Ratio	2.00418635
Dispersion correction	-0.027018298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.81312	32.33639	-3.47673
y	16.15509	-15.52312	0.63196
z	1.79895	-1.84790	-0.04895
μ [Debye]			8.98281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99509813	Eh
Final Single Point Energy	-1385.02211642
CPCM Dielectric	-0.04847449	Eh
Nuclear Repulsion	2882.65247185	Eh
Dispersion correction	-0.027018298	Eh

Report data

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