picarbutrazox_E_CONF257_water

Title:	picarbutrazox_E_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401202
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_E_CONF257_water
O	-2.980149	1.753305	-0.620184
O	2.833732	-0.957727	-1.083778
O	-1.974559	3.758023	-0.301248
N	-0.800693	1.834384	-0.681327
N	1.362649	1.233347	-0.839611
N	2.185909	-2.436119	2.801240
N	2.688495	-1.408772	0.184575
N	0.505396	-3.514120	2.020498
N	1.675542	-3.162770	3.781097
N	0.676352	-3.796339	3.304164
C	-4.364244	2.191620	-0.459990
C	-5.145613	0.894385	-0.615388
C	-4.595487	2.767397	0.929363
C	-4.750997	3.166551	-1.561555
C	-1.937864	2.564193	-0.511513
C	0.526468	2.236631	-0.601425
C	2.667546	1.435283	-0.778777
C	1.627938	-2.093600	0.369261
C	0.556987	-2.325310	-0.625907
C	3.553868	0.258112	-1.099330
C	0.969644	3.522506	-0.301120
C	1.451646	-2.658938	1.701351
C	3.215747	2.673215	-0.476640
C	2.339974	3.721360	-0.244430
C	-0.705754	-1.789792	-0.380888
C	0.796776	-3.011177	-1.811208
C	-1.713798	-1.918619	-1.324107
C	-0.220166	-3.154276	-2.745324
C	-1.471825	-2.603146	-2.508267
C	3.339776	-1.592936	3.040343
H	-6.212044	1.095543	-0.517777
H	-4.871224	0.169504	0.152495
H	-4.980446	0.441885	-1.594448
H	-4.125143	3.737204	1.076207
H	-5.667560	2.899003	1.079941
H	-4.237421	2.084393	1.701162
H	-4.531713	2.752109	-2.546741
H	-4.254634	4.130709	-1.470592
H	-5.825485	3.346767	-1.513293
H	-0.912753	0.847126	-0.873112
H	3.944112	0.356631	-2.114318
H	4.408444	0.217254	-0.418460
H	0.292683	4.338446	-0.111892
H	4.287575	2.810653	-0.425297
H	2.721310	4.706059	-0.008368
H	-0.897520	-1.254028	0.540794
H	1.770529	-3.441016	-2.007014
H	-2.686589	-1.484295	-1.131892
H	-0.029624	-3.692219	-3.664496
H	-2.257709	-2.706162	-3.244906
H	4.187797	-1.932577	2.453823
H	3.112116	-0.561841	2.788175
H	3.579244	-1.660970	4.096274

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	1.460651
O1	C15	1.325031
O2	C20	1.413189
O2	N7	1.353977
O3	C15	1.212760
N4	C15	1.361843
N4	H40	1.011937
N4	C16	1.389080
N5	C17	1.321830
N5	C16	1.327596
N6	C30	1.448978
N6	N9	1.322352
N6	C22	1.341099
N7	C18	1.275884
N8	N10	1.325395
N8	C22	1.314755
N9	N10	1.275639
C11	C13	1.521609
C11	C14	1.521024
C11	C12	1.522335
C12	H31	1.089618
C12	H32	1.091048
C12	H33	1.091144
C13	H36	1.091045
C13	H35	1.090566
C13	H34	1.087802
C14	H38	1.088233
C14	H39	1.090565
C14	H37	1.091072
C16	C21	1.392861
C17	C23	1.387187
C17	C20	1.507996
C18	C22	1.457789
C18	C19	1.480198
C19	C26	1.390270
C19	C25	1.393316
C20	H41	1.091878
C20	H42	1.093414
C21	H43	1.076959
C21	C24	1.385843
C23	H44	1.081823
C23	C24	1.385463
C24	H45	1.082023
C25	H46	1.083197
C25	C27	1.386510
C26	H47	1.082265
C26	C28	1.388244
C27	H48	1.082546
C27	C29	1.389015
C28	C29	1.388017
C28	H49	1.081927
C29	H50	1.082064
C30	H53	1.084880
C30	H51	1.085588
C30	H52	1.085622

Solvation input


CPCM Dielectric	-0.05027705Eh
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	-1384.99381649	Eh
Nuclear Repulsion	2939.98526068	Eh
Electronic Energy	-4324.97907717	Eh
One Electron Energy	-7730.13598158	Eh
Two Electron Energy	3405.15690441	Eh
Potential Energy	-2764.20769022	Eh
Kinetic Energy	1379.21387374	Eh
Virial Ratio	2.00419075
Dispersion correction	-0.028178967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.40007	23.77262	1.37255
y	16.98571	-15.12533	1.86038
z	-6.61041	5.24836	-1.36205
μ [Debye]			6.82040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99381649	Eh
Final Single Point Energy	-1385.02199546
CPCM Dielectric	-0.05027705	Eh
Nuclear Repulsion	2939.98526068	Eh
Dispersion correction	-0.028178967	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License