picarbutrazox_Z_CONF356_water

Title:	picarbutrazox_Z_CONF356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400781
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_CONF356_water
O	-6.066837	0.224979	-0.592876
O	1.715147	-0.352292	-0.555030
O	-5.507694	-1.440304	0.833392
N	-3.973567	-0.402325	-0.504397
N	-1.739875	-0.536342	-0.815201
N	3.134719	0.110639	1.983267
N	2.696585	0.368766	-1.134737
N	4.586274	-1.247946	1.186996
N	3.467664	-0.730398	2.946497
N	4.332336	-1.532355	2.461709
C	-7.495929	0.265082	-0.289789
C	-8.004253	1.361238	-1.215325
C	-8.163798	-1.056897	-0.639416
C	-7.730581	0.661403	1.160224
C	-5.225899	-0.614677	-0.008380
C	-2.787291	-1.045225	-0.176332
C	-0.536200	-1.056166	-0.614210
C	3.746314	0.458994	-0.413758
C	4.877103	1.264966	-0.900578
C	0.576964	-0.435772	-1.405569
C	-2.673085	-2.107773	0.719249
C	3.829238	-0.218621	0.891694
C	-0.314902	-2.119185	0.248781
C	-1.411333	-2.637181	0.919702
C	6.090084	1.290671	-0.213254
C	4.741882	2.038729	-2.058196
C	7.145741	2.064254	-0.676688
C	5.795202	2.809848	-2.513297
C	7.004005	2.825398	-1.825767
C	2.119559	1.123614	2.176612
H	-7.832112	1.111409	-2.263213
H	-7.523027	2.317372	-1.004292
H	-9.076930	1.490127	-1.075323
H	-9.244828	-0.932942	-0.568107
H	-7.934729	-1.355064	-1.663656
H	-7.884484	-1.867888	0.029526
H	-8.794254	0.853004	1.304715
H	-7.195200	1.579006	1.408534
H	-7.440239	-0.112895	1.867138
H	-3.867339	0.332389	-1.190874
H	0.810062	-1.049281	-2.281876
H	0.281843	0.556279	-1.750615
H	-3.522334	-2.514621	1.240614
H	0.671512	-2.537888	0.390668
H	-1.287205	-3.465848	1.604083
H	6.229690	0.708474	0.687190
H	3.806391	2.046647	-2.600021
H	8.080053	2.069572	-0.131439
H	5.671096	3.406683	-3.407125
H	7.825512	3.432009	-2.183257
H	2.243288	1.564789	3.160729
H	2.237945	1.900155	1.427427
H	1.129266	0.682641	2.094253

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	1.461429
O1	C15	1.324324
O2	N7	1.348779
O2	C20	1.423322
O3	C15	1.212291
N4	H40	1.011108
N4	C15	1.363621
N4	C16	1.388596
N5	C16	1.328230
N5	C17	1.326442
N6	C30	1.447083
N6	C22	1.335028
N6	N9	1.321366
N7	C18	1.276669
N8	C22	1.311418
N8	N10	1.330514
N9	N10	1.275073
C11	C14	1.521404
C11	C12	1.522028
C11	C13	1.521814
C12	H32	1.091011
C12	H33	1.089426
C12	H31	1.090925
C13	H36	1.087753
C13	H34	1.090447
C13	H35	1.091075
C14	H37	1.090408
C14	H38	1.091002
C14	H39	1.087917
C16	C21	1.394316
C17	C23	1.386988
C17	C20	1.500091
C18	C22	1.473175
C18	C19	1.471485
C19	C25	1.394417
C19	C26	1.398954
C20	H42	1.091017
C20	H41	1.094825
C21	C24	1.382922
C21	H43	1.076369
C23	C24	1.385863
C23	H44	1.080952
C24	H45	1.081885
C25	C27	1.388385
C25	H46	1.081315
C26	C28	1.382470
C26	H47	1.081101
C27	H48	1.081787
C27	C29	1.385573
C28	C29	1.390735
C28	H49	1.081916
C29	H50	1.081966
C30	H52	1.085500
C30	H51	1.085555
C30	H53	1.087162

Solvation input


CPCM Dielectric	-0.04489309Eh
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	-1384.99666745	Eh
Nuclear Repulsion	2715.27746476	Eh
Electronic Energy	-4100.27413220	Eh
One Electron Energy	-7279.72561153	Eh
Two Electron Energy	3179.45147933	Eh
Potential Energy	-2764.20924190	Eh
Kinetic Energy	1379.21257445	Eh
Virial Ratio	2.00419376
Dispersion correction	-0.024580141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.71230	37.82090	-1.89140
y	10.16534	-7.33352	2.83181
z	-4.24027	2.92858	-1.31169
μ [Debye]			9.27568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99666745	Eh
Final Single Point Energy	-1385.02124759
CPCM Dielectric	-0.04489309	Eh
Nuclear Repulsion	2715.27746476	Eh
Dispersion correction	-0.024580141	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License