picarbutrazox_Z_CONF375_water

Title:	picarbutrazox_Z_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400776
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_CONF375_water
O	-6.013571	0.605950	-0.081496
O	1.680082	-1.009569	-1.519760
O	-5.131332	-0.297912	1.795714
N	-3.912662	-0.001566	-0.114664
N	-1.803954	-0.477652	-0.778539
N	5.078646	-1.614066	-0.906658
N	2.166586	0.185861	-1.102978
N	3.611445	-2.099616	0.575306
N	5.391601	-2.796797	-0.406001
N	4.511238	-3.073478	0.474930
C	-7.365659	0.822750	0.428073
C	-8.078055	1.443011	-0.764931
C	-8.024377	-0.498893	0.794574
C	-7.356166	1.804606	1.590277
C	-5.043300	0.070762	0.644137
C	-2.662318	-0.495968	0.233550
C	-0.566381	-0.921120	-0.594552
C	3.312892	0.103391	-0.550092
C	4.002170	1.341787	-0.158451
C	0.302299	-0.904424	-1.822802
C	-2.312616	-0.955541	1.503388
C	3.972900	-1.187284	-0.294272
C	-0.118897	-1.406321	0.624172
C	-1.019936	-1.411864	1.678034
C	3.727725	2.544491	-0.812643
C	4.942725	1.324918	0.871329
C	4.378496	3.706547	-0.435222
C	5.592166	2.492180	1.244862
C	5.313594	3.684303	0.592644
C	5.885689	-0.956297	-1.912778
H	-8.082840	0.769086	-1.622827
H	-7.610504	2.381957	-1.064864
H	-9.113856	1.655814	-0.502595
H	-9.081512	-0.321688	0.994934
H	-7.962060	-1.211321	-0.029396
H	-7.597090	-0.956931	1.684144
H	-8.384629	2.079934	1.825913
H	-6.823328	2.719732	1.327552
H	-6.915072	1.392438	2.495184
H	-3.978001	0.321462	-1.070536
H	0.076620	-1.773965	-2.443773
H	0.103279	-0.010466	-2.418340
H	-3.007111	-0.957808	2.325525
H	0.889535	-1.770443	0.759148
H	-0.713904	-1.776402	2.649733
H	3.017836	2.568052	-1.628474
H	5.165492	0.406585	1.400350
H	4.164221	4.631953	-0.953076
H	6.317069	2.466970	2.047442
H	5.825907	4.592961	0.879875
H	6.555969	-1.689979	-2.348359
H	5.242832	-0.551893	-2.689742
H	6.466869	-0.155006	-1.462318

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	1.461097
O1	C15	1.324536
O2	C20	1.414629
O2	N7	1.356262
O3	C15	1.212353
N4	H40	1.011092
N4	C15	1.363581
N4	C16	1.388901
N5	C17	1.327442
N5	C16	1.327196
N6	N9	1.321912
N6	C22	1.334104
N6	C30	1.447845
N7	C18	1.275344
N8	N10	1.329703
N8	C22	1.311169
N9	N10	1.275786
C11	C14	1.521463
C11	C12	1.521674
C11	C13	1.521503
C12	H32	1.090955
C12	H33	1.089490
C12	H31	1.090955
C13	H34	1.090450
C13	H35	1.091038
C13	H36	1.087983
C14	H39	1.087797
C14	H37	1.090443
C14	H38	1.091053
C16	C21	1.394987
C17	C23	1.385983
C17	C20	1.504487
C18	C19	1.470412
C18	C22	1.472038
C19	C25	1.396347
C19	C26	1.394767
C20	H41	1.092079
C20	H42	1.092445
C21	C24	1.381938
C21	H43	1.076215
C23	C24	1.386552
C23	H44	1.080619
C24	H45	1.082009
C25	H46	1.081701
C25	C27	1.384313
C26	C28	1.387012
C26	H47	1.082970
C27	C29	1.389752
C27	H48	1.081879
C28	C29	1.387137
C28	H49	1.081783
C29	H50	1.081955
C30	H53	1.087544
C30	H52	1.086499
C30	H51	1.085032

Solvation input


CPCM Dielectric	-0.04704978Eh
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	-1384.99778159	Eh
Nuclear Repulsion	2731.35107108	Eh
Electronic Energy	-4116.34885267	Eh
One Electron Energy	-7312.86418220	Eh
Two Electron Energy	3196.51532952	Eh
Potential Energy	-2764.20823595	Eh
Kinetic Energy	1379.21045436	Eh
Virial Ratio	2.00419612
Dispersion correction	-0.025008855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.84622	34.37239	0.52617
y	14.21768	-11.49499	2.72269
z	-0.17975	-1.93365	-2.11340
μ [Debye]			8.86223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99778159	Eh
Final Single Point Energy	-1385.02279045
CPCM Dielectric	-0.04704978	Eh
Nuclear Repulsion	2731.35107108	Eh
Dispersion correction	-0.025008855	Eh

Report data

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