picarbutrazox_Z_CONF266_water

Title:	picarbutrazox_Z_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400805
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_CONF266_water
O	-4.331524	0.950303	1.829509
O	2.257509	-2.032808	0.291205
O	-4.733948	-0.204051	-0.076424
N	-2.815824	-0.464460	1.136426
N	-0.921946	-1.679369	0.942559
N	3.624735	-1.201506	-2.230441
N	2.101193	-0.706405	0.500475
N	5.199141	-0.594252	-0.910708
N	4.768117	-1.609716	-2.754396
N	5.696440	-1.239634	-1.962404
C	-5.597507	1.678729	1.886156
C	-6.764255	0.716614	2.052362
C	-5.441704	2.526247	3.140365
C	-5.765778	2.579880	0.671625
C	-4.039699	0.077232	0.876608
C	-2.095953	-1.391222	0.393626
C	-0.109339	-2.535858	0.335580
C	2.900489	0.019464	-0.177948
C	2.791476	1.482866	-0.052147
C	1.234566	-2.765727	0.967870
C	-2.525471	-1.968143	-0.802216
C	3.898867	-0.576262	-1.082773
C	-0.445141	-3.166762	-0.852437
C	-1.676263	-2.870353	-1.416407
C	3.820053	2.324151	-0.474460
C	1.635945	2.050777	0.494382
C	3.702353	3.700562	-0.338990
C	1.522405	3.423039	0.622731
C	2.556612	4.255136	0.209169
C	2.353124	-1.500094	-2.854926
H	-6.956261	0.123194	1.161087
H	-7.667111	1.290457	2.262179
H	-6.601149	0.041554	2.893238
H	-5.298584	1.906861	4.026915
H	-4.597531	3.212572	3.058056
H	-6.340970	3.121998	3.292660
H	-6.614537	3.242590	0.841664
H	-5.962072	2.028888	-0.245359
H	-4.885371	3.206318	0.521328
H	-2.337383	-0.146112	1.968337
H	1.217668	-2.500368	2.025729
H	1.538197	-3.807235	0.871959
H	-3.479690	-1.733125	-1.242112
H	0.232951	-3.869512	-1.317589
H	-1.981850	-3.342483	-2.340747
H	4.727231	1.917816	-0.900045
H	0.816394	1.418270	0.807303
H	4.513097	4.338174	-0.665420
H	0.618284	3.845712	1.040582
H	2.464412	5.328505	0.308964
H	1.598878	-0.810593	-2.488167
H	2.448660	-1.374853	-3.929561
H	2.056629	-2.522151	-2.632272

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	1.461686
O1	C15	1.324928
O2	N7	1.351878
O2	C20	1.428796
O3	C15	1.212176
N4	H40	1.011102
N4	C15	1.363380
N4	C16	1.388832
N5	C17	1.327527
N5	C16	1.327648
N6	C22	1.335373
N6	N9	1.322304
N6	C30	1.447802
N7	C18	1.275154
N8	C22	1.311733
N8	N10	1.330372
N9	N10	1.275145
C11	C12	1.521378
C11	C14	1.521668
C11	C13	1.521710
C12	H31	1.087835
C12	H32	1.090169
C12	H33	1.090588
C13	H35	1.091075
C13	H34	1.090914
C13	H36	1.089400
C14	H37	1.090179
C14	H38	1.087650
C14	H39	1.090931
C16	C21	1.395479
C17	C23	1.386430
C17	C20	1.502901
C18	C22	1.473213
C18	C19	1.472839
C19	C25	1.394302
C19	C26	1.398738
C20	H41	1.090764
C20	H42	1.089096
C21	H43	1.076697
C21	C24	1.382884
C23	H44	1.081681
C23	C24	1.386211
C24	H45	1.081986
C25	H46	1.081297
C25	C27	1.388061
C26	C28	1.382920
C26	H47	1.081503
C27	C29	1.385912
C27	H48	1.081856
C28	C29	1.390325
C28	H49	1.081983
C29	H50	1.081934
C30	H52	1.086118
C30	H51	1.085731
C30	H53	1.087237

Solvation input


CPCM Dielectric	-0.04883186Eh
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	-1384.99627847	Eh
Nuclear Repulsion	2829.10008423	Eh
Electronic Energy	-4214.09636270	Eh
One Electron Energy	-7507.32904632	Eh
Two Electron Energy	3293.23268362	Eh
Potential Energy	-2764.20359874	Eh
Kinetic Energy	1379.20732027	Eh
Virial Ratio	2.00419731
Dispersion correction	-0.026102591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.03710	34.67166	-3.36544
y	14.65998	-14.02079	0.63918
z	8.14166	-8.03560	0.10605
μ [Debye]			8.71136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99627847	Eh
Final Single Point Energy	-1385.02238106
CPCM Dielectric	-0.04883186	Eh
Nuclear Repulsion	2829.10008423	Eh
Dispersion correction	-0.026102591	Eh

Report data

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