picarbutrazox_Z_CONF286_water

Title:	picarbutrazox_Z_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400796
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_CONF286_water
O	-4.613172	1.075411	1.677273
O	2.167302	-1.969892	0.520370
O	-4.874837	-0.094999	-0.243155
N	-3.002953	-0.264529	1.056582
N	-1.086343	-1.457742	1.001023
N	3.842034	-1.517930	-1.918929
N	2.075618	-0.621013	0.552395
N	5.306588	-0.862713	-0.499861
N	5.001937	-2.050310	-2.264111
N	5.865136	-1.649936	-1.415719
C	-5.921007	1.726256	1.691860
C	-6.096246	2.626398	0.477837
C	-7.033330	0.695137	1.808894
C	-5.861616	2.569112	2.957667
C	-4.238507	0.217058	0.740538
C	-2.218078	-1.177228	0.364424
C	-0.227753	-2.311406	0.457984
C	2.992452	-0.029839	-0.107965
C	2.977486	1.441541	-0.161759
C	1.056542	-2.555097	1.198907
C	-2.546880	-1.746312	-0.865794
C	4.036960	-0.786521	-0.819185
C	-0.465762	-2.939261	-0.755118
C	-1.646655	-2.641338	-1.415745
C	1.815623	2.140256	0.181877
C	4.107923	2.160754	-0.547063
C	1.794998	3.522696	0.150857
C	4.082801	3.548207	-0.571780
C	2.930020	4.233729	-0.222419
C	2.625044	-1.810242	-2.645414
H	-5.245757	3.299375	0.361446
H	-6.984218	3.241993	0.622157
H	-6.231649	2.071861	-0.448060
H	-7.168520	0.109366	0.902316
H	-6.851931	0.014125	2.641294
H	-7.972906	1.211674	2.005962
H	-6.798470	3.111078	3.080967
H	-5.055351	3.302814	2.912315
H	-5.715758	1.949864	3.843886
H	-2.587507	0.061944	1.918680
H	0.993009	-2.176163	2.220031
H	1.290444	-3.618669	1.234968
H	-3.462914	-1.510198	-1.380244
H	0.248106	-3.640296	-1.166278
H	-1.874228	-3.107645	-2.365188
H	0.922252	1.599514	0.463776
H	5.021696	1.650548	-0.818721
H	0.886954	4.048630	0.414506
H	4.971064	4.090958	-0.866328
H	2.911198	5.315111	-0.245537
H	2.234820	-2.779959	-2.348438
H	1.889001	-1.039122	-2.440078
H	2.841624	-1.815005	-3.709240

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	C15	1.324619
O1	C11	1.460905
O2	N7	1.352371
O2	C20	1.427118
O3	C15	1.212414
N4	C15	1.363233
N4	C16	1.388572
N4	H40	1.011134
N5	C16	1.328447
N5	C17	1.326955
N6	N9	1.322102
N6	C30	1.447167
N6	C22	1.335063
N7	C18	1.275205
N8	N10	1.330598
N8	C22	1.311384
N9	N10	1.274826
C11	C13	1.521238
C11	C12	1.521452
C11	C14	1.521907
C12	H32	1.090082
C12	H33	1.087718
C12	H31	1.090769
C13	H36	1.090160
C13	H35	1.090675
C13	H34	1.087790
C14	H38	1.091072
C14	H39	1.090929
C14	H37	1.089323
C16	C21	1.394777
C17	C23	1.386530
C17	C20	1.502586
C18	C19	1.472439
C18	C22	1.472888
C19	C25	1.398647
C19	C26	1.394136
C20	H41	1.091019
C20	H42	1.089585
C21	H43	1.076813
C21	C24	1.383446
C23	H44	1.081716
C23	C24	1.385530
C24	H45	1.081977
C25	C27	1.382942
C25	H46	1.081656
C26	H47	1.081244
C26	C28	1.387901
C27	H48	1.081971
C27	C29	1.390388
C28	C29	1.385964
C28	H49	1.081826
C29	H50	1.081793
C30	H53	1.085659
C30	H52	1.085610
C30	H51	1.086656

Solvation input


CPCM Dielectric	-0.04904971Eh
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	-1384.99670089	Eh
Nuclear Repulsion	2810.08190827	Eh
Electronic Energy	-4195.07860916	Eh
One Electron Energy	-7469.31142014	Eh
Two Electron Energy	3274.23281098	Eh
Potential Energy	-2764.21801520	Eh
Kinetic Energy	1379.22131430	Eh
Virial Ratio	2.00418743
Dispersion correction	-0.025881246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.10632	35.82723	-3.27908
y	14.99332	-14.21127	0.78205
z	5.76866	-6.02302	-0.25436
μ [Debye]			8.59289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99670089	Eh
Final Single Point Energy	-1385.02258214
CPCM Dielectric	-0.04904971	Eh
Nuclear Repulsion	2810.08190827	Eh
Dispersion correction	-0.025881246	Eh

Report data

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