picarbutrazox_E_CONF228_water

Title:	picarbutrazox_E_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401219
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_CONF228_water
O	-4.817150	1.932339	-2.888485
O	2.487445	-0.316109	-0.575306
O	-4.455436	2.800198	-0.829369
N	-2.904359	1.520373	-1.914997
N	-0.773329	0.881820	-1.522038
N	1.203561	-3.449243	1.888343
N	2.063500	-1.396134	0.114778
N	3.213902	-3.609970	2.615565
N	1.259589	-4.486139	2.707538
N	2.459233	-4.569511	3.132652
C	-6.154720	2.480056	-3.100763
C	-6.124831	4.001469	-3.099400
C	-6.507850	1.970942	-4.490328
C	-7.134503	1.921763	-2.079426
C	-4.107337	2.150499	-1.791859
C	-1.839024	1.496679	-1.024822
C	0.326707	0.781672	-0.787069
C	2.854563	-1.753278	1.049870
C	4.138266	-1.107665	1.397829
C	1.483786	0.112929	-1.475532
C	-1.860207	2.034257	0.262085
C	2.427913	-2.906822	1.831315
C	0.416721	1.292335	0.498311
C	-0.706955	1.919479	1.015483
C	4.312181	-0.568131	2.668904
C	5.165890	-1.018342	0.462705
C	5.498795	0.070769	2.996424
C	6.355608	-0.390435	0.799070
C	6.521260	0.160852	2.062269
C	-0.042128	-3.082230	1.245800
H	-5.361114	4.380592	-3.780835
H	-5.951156	4.423291	-2.111662
H	-7.089162	4.372429	-3.448170
H	-6.503876	0.880771	-4.529704
H	-7.506818	2.310345	-4.761608
H	-5.812112	2.346540	-5.242141
H	-7.103663	0.831229	-2.060896
H	-8.145202	2.217315	-2.362845
H	-6.957099	2.292713	-1.072165
H	-2.722201	1.041687	-2.786874
H	1.130075	-0.718880	-2.088992
H	1.981480	0.824717	-2.137051
H	-2.731469	2.518155	0.669001
H	1.322717	1.215856	1.082379
H	-0.686044	2.327991	2.017153
H	3.516878	-0.636758	3.399799
H	5.046070	-1.449264	-0.522261
H	5.624359	0.495981	3.982761
H	7.153207	-0.327974	0.071156
H	7.448029	0.656677	2.319319
H	-0.010190	-3.317744	0.186683
H	-0.835650	-3.649496	1.720361
H	-0.229349	-2.020658	1.375344

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	1.324393
O1	C11	1.460873
O2	C20	1.414854
O2	N7	1.349963
O3	C15	1.212299
N4	C15	1.363590
N4	C16	1.388493
N4	H40	1.011183
N5	C16	1.327020
N5	C17	1.326759
N6	C30	1.448897
N6	C22	1.340340
N6	N9	1.322639
N7	C18	1.275825
N8	N10	1.325754
N8	C22	1.314247
N9	N10	1.275468
C11	C12	1.521707
C11	C14	1.521445
C11	C13	1.521443
C12	H31	1.091491
C12	H33	1.090498
C12	H32	1.087990
C13	H34	1.090889
C13	H35	1.089369
C13	H36	1.091031
C14	H37	1.091127
C14	H38	1.090500
C14	H39	1.087957
C16	C21	1.394836
C17	C23	1.386031
C17	C20	1.503340
C18	C19	1.478440
C18	C22	1.457172
C19	C25	1.391752
C19	C26	1.392281
C20	H42	1.091764
C20	H41	1.092406
C21	C24	1.382307
C21	H43	1.076492
C23	H44	1.080654
C23	C24	1.386876
C24	H45	1.081971
C25	C27	1.386909
C25	H46	1.082323
C26	H47	1.081762
C26	C28	1.386664
C27	H48	1.081403
C27	C29	1.387874
C28	C29	1.388175
C28	H49	1.081630
C29	H50	1.082043
C30	H51	1.085456
C30	H53	1.085711
C30	H52	1.084747

Solvation input


CPCM Dielectric	-0.04723361Eh
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	-1384.99856926	Eh
Nuclear Repulsion	2746.68979479	Eh
Electronic Energy	-4131.68836405	Eh
One Electron Energy	-7342.56189350	Eh
Two Electron Energy	3210.87352945	Eh
Potential Energy	-2764.23630645	Eh
Kinetic Energy	1379.23773719	Eh
Virial Ratio	2.00417682
Dispersion correction	-0.025052617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.80547	31.33595	-1.46951
y	19.95655	-17.83476	2.12179
z	-18.37259	16.03973	-2.33285
μ [Debye]			8.84300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99856926	Eh
Final Single Point Energy	-1385.02362187
CPCM Dielectric	-0.04723361	Eh
Nuclear Repulsion	2746.68979479	Eh
Dispersion correction	-0.025052617	Eh

Report data

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