picarbutrazox_E_CONF469_water

Title:	picarbutrazox_E_CONF469_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401130
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_CONF469_water
O	-3.354150	2.608627	-0.441220
O	2.935146	0.178012	-0.291466
O	-3.507964	1.476946	-2.395361
N	-1.536086	1.716613	-1.266370
N	0.610345	1.098167	-1.604722
N	1.134736	-3.559882	0.169536
N	2.495098	-1.092992	-0.191724
N	1.786105	-3.564513	2.214309
N	0.827957	-4.735562	0.693054
N	1.219947	-4.724381	1.907785
C	-4.762418	2.982492	-0.328542
C	-5.175187	3.884629	-1.482579
C	-5.642947	1.746590	-0.215637
C	-4.801053	3.764516	0.976311
C	-2.874119	1.901014	-1.452843
C	-0.627282	1.050028	-2.077682
C	1.585339	0.490311	-2.271417
C	2.257871	-1.477288	1.000734
C	2.454567	-0.691283	2.236081
C	2.956335	0.561345	-1.660758
C	-0.950978	0.395133	-3.269048
C	1.736610	-2.833749	1.122338
C	1.371015	-0.186152	-3.458770
C	0.076247	-0.220126	-3.957123
C	3.709136	-0.187241	2.569100
C	1.367125	-0.448765	3.072011
C	3.871510	0.550615	3.732013
C	1.531285	0.301425	4.226379
C	2.783705	0.800124	4.558577
C	0.785693	-3.244167	-1.201764
H	-6.171366	4.280382	-1.281223
H	-5.218881	3.364412	-2.437121
H	-4.496985	4.734020	-1.578632
H	-5.286574	1.081199	0.572507
H	-6.653939	2.057711	0.050301
H	-5.709999	1.182754	-1.143672
H	-4.487429	3.149550	1.821122
H	-5.818892	4.102012	1.169490
H	-4.160409	4.646550	0.933498
H	-1.124509	2.127553	-0.439106
H	3.661533	-0.055546	-2.222277
H	3.329003	1.586258	-1.657329
H	-1.957635	0.360285	-3.648509
H	2.186206	-0.679051	-3.970143
H	-0.140013	-0.738902	-4.881638
H	4.562482	-0.384153	1.933031
H	0.389988	-0.839630	2.816933
H	4.849745	0.932648	3.991899
H	0.681264	0.492804	4.868255
H	2.912651	1.380461	5.462816
H	0.268385	-2.289496	-1.242689
H	1.673660	-3.205850	-1.825522
H	0.124116	-4.026089	-1.560106

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	1.324586
O1	C11	1.461400
O2	C20	1.422095
O2	N7	1.348719
O3	C15	1.212408
N4	C15	1.363491
N4	C16	1.388700
N4	H40	1.011253
N5	C17	1.328377
N5	C16	1.325794
N6	C30	1.449817
N6	N9	1.323030
N6	C22	1.340654
N7	C18	1.275114
N8	C22	1.314864
N8	N10	1.326569
N9	N10	1.276461
C11	C14	1.521741
C11	C12	1.521851
C11	C13	1.521687
C12	H33	1.091169
C12	H31	1.090659
C12	H32	1.087973
C13	H36	1.087960
C13	H34	1.091292
C13	H35	1.090699
C14	H39	1.090982
C14	H37	1.090985
C14	H38	1.089595
C16	C21	1.397505
C17	C20	1.502525
C17	C23	1.383237
C18	C19	1.477354
C18	C22	1.458248
C19	C25	1.392445
C19	C26	1.392883
C20	H42	1.090569
C20	H41	1.092320
C21	H43	1.076366
C21	C24	1.381008
C23	H44	1.081198
C23	C24	1.387780
C24	H45	1.081954
C25	C27	1.386782
C25	H46	1.082385
C26	C28	1.386470
C26	H47	1.082884
C27	C29	1.388806
C27	H48	1.081866
C28	C29	1.388385
C28	H49	1.082204
C29	H50	1.082158
C30	H52	1.085830
C30	H53	1.085124
C30	H51	1.086591

Solvation input


CPCM Dielectric	-0.05046609Eh
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	-1384.99811207	Eh
Nuclear Repulsion	2857.04544611	Eh
Electronic Energy	-4242.04355818	Eh
One Electron Energy	-7563.81856297	Eh
Two Electron Energy	3321.77500479	Eh
Potential Energy	-2764.21750256	Eh
Kinetic Energy	1379.21939049	Eh
Virial Ratio	2.00418985
Dispersion correction	-0.026085084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.11915	25.93985	-0.17930
y	22.16000	-19.49608	2.66392
z	-3.93431	2.15814	-1.77616
μ [Debye]			8.15097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99811207	Eh
Final Single Point Energy	-1385.02419715
CPCM Dielectric	-0.05046609	Eh
Nuclear Repulsion	2857.04544611	Eh
Dispersion correction	-0.026085084	Eh

Report data

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