picarbutrazox_Z_CONF434_water

Title:	picarbutrazox_Z_CONF434_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400771
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_CONF434_water
O	-5.202261	-0.012857	0.159906
O	1.657453	-1.158629	1.244746
O	-4.528942	-0.591333	-1.921752
N	-3.233289	-0.938548	-0.072612
N	-1.140437	-1.715755	0.295147
N	3.430262	0.673472	2.774323
N	2.339608	-0.731813	0.157604
N	2.386612	2.280725	1.818086
N	3.203808	1.602852	3.685717
N	2.580746	2.552798	3.104706
C	-6.513401	0.517709	-0.207863
C	-6.365135	1.752328	-1.084193
C	-7.373873	-0.554638	-0.861262
C	-7.109720	0.905332	1.137647
C	-4.353881	-0.515321	-0.724397
C	-2.107505	-1.559687	-0.598345
C	-0.013148	-2.321416	-0.066022
C	2.945071	0.376510	0.335628
C	3.672968	0.967728	-0.796464
C	1.054270	-2.426586	0.983452
C	-1.992013	-2.009335	-1.916285
C	2.915256	1.096971	1.617849
C	0.197129	-2.808163	-1.344202
C	-0.817997	-2.641198	-2.275391
C	3.303900	0.667164	-2.109279
C	4.757261	1.814524	-0.570679
C	4.014101	1.198836	-3.171877
C	5.466819	2.343001	-1.639079
C	5.098846	2.036440	-2.940834
C	4.111911	-0.560068	3.100950
H	-7.346346	2.207490	-1.221968
H	-5.969134	1.527326	-2.072278
H	-5.721031	2.495019	-0.611338
H	-8.398470	-0.187889	-0.929833
H	-7.051676	-0.808244	-1.868550
H	-7.391310	-1.464610	-0.259635
H	-8.102725	1.328345	0.989753
H	-6.500374	1.654585	1.644949
H	-7.210727	0.039306	1.793477
H	-3.183025	-0.764939	0.922199
H	0.630834	-2.730585	1.939998
H	1.816339	-3.153250	0.695499
H	-2.783738	-1.885696	-2.635046
H	1.125301	-3.298183	-1.603291
H	-0.697560	-3.004203	-3.287397
H	2.451638	0.028696	-2.299674
H	5.065153	2.058012	0.438380
H	3.715116	0.965153	-4.185046
H	6.309414	2.994659	-1.450656
H	5.650265	2.452308	-3.773671
H	3.428062	-1.253827	3.582840
H	4.506360	-1.005408	2.193275
H	4.938292	-0.339267	3.769176

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	1.461452
O1	C15	1.324466
O2	C20	1.428222
O2	N7	1.352548
O3	C15	1.212470
N4	C16	1.389100
N4	H40	1.011096
N4	C15	1.363698
N5	C16	1.325860
N5	C17	1.329680
N6	C30	1.446704
N6	C22	1.334921
N6	N9	1.321237
N7	C18	1.275405
N8	C22	1.311805
N8	N10	1.329324
N9	N10	1.276001
C11	C13	1.522258
C11	C14	1.521922
C11	C12	1.521256
C12	H32	1.088005
C12	H31	1.090380
C12	H33	1.090895
C13	H34	1.090415
C13	H36	1.091012
C13	H35	1.087546
C14	H38	1.090889
C14	H37	1.089436
C14	H39	1.091016
C16	C21	1.397314
C17	C23	1.383793
C17	C20	1.500612
C18	C22	1.471069
C18	C19	1.470036
C19	C26	1.394178
C19	C25	1.396436
C20	H41	1.089355
C20	H42	1.091653
C21	C24	1.380768
C21	H43	1.076444
C23	C24	1.387613
C23	H44	1.081087
C24	H45	1.081866
C25	H46	1.081777
C25	C27	1.384260
C26	H47	1.082721
C26	C28	1.387169
C27	H48	1.081902
C27	C29	1.389832
C28	H49	1.081724
C28	C29	1.387065
C29	H50	1.081955
C30	H53	1.085442
C30	H52	1.085261
C30	H51	1.086816

Solvation input


CPCM Dielectric	-0.05194143Eh
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	-1384.99870753	Eh
Nuclear Repulsion	2777.93488171	Eh
Electronic Energy	-4162.93358924	Eh
One Electron Energy	-7406.26620628	Eh
Two Electron Energy	3243.33261704	Eh
Potential Energy	-2764.21733751	Eh
Kinetic Energy	1379.21862998	Eh
Virial Ratio	2.00419083
Dispersion correction	-0.024794434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.07072	29.00128	0.93056
y	-2.07820	-0.64888	-2.72708
z	-7.15956	6.58590	-0.57365
μ [Debye]			7.46787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99870753	Eh
Final Single Point Energy	-1385.02350196
CPCM Dielectric	-0.05194143	Eh
Nuclear Repulsion	2777.93488171	Eh
Dispersion correction	-0.024794434	Eh

Report data

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