picarbutrazox_E_CONF93_water

Title:	picarbutrazox_E_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401097
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_CONF93_water
O	-4.705559	1.822973	-1.345778
O	2.436015	1.016752	1.367004
O	-3.387918	1.533235	-3.160836
N	-2.535648	1.880923	-1.070105
N	-0.467453	2.004316	-0.163906
N	0.203225	-2.494217	1.732078
N	1.679668	-0.078168	1.578979
N	2.001301	-3.523363	2.284586
N	-0.117852	-3.738948	2.042963
N	0.959833	-4.339667	2.367176
C	-5.990946	1.717513	-2.032276
C	-6.159549	0.338310	-2.653706
C	-6.991988	1.902708	-0.901396
C	-6.154522	2.834402	-3.052969
C	-3.544074	1.726604	-1.974117
C	-1.164340	1.806267	-1.278458
C	0.856024	1.939542	-0.205396
C	2.336642	-1.167491	1.671111
C	3.804206	-1.321628	1.585424
C	1.592044	2.130635	1.091265
C	-0.556095	1.541237	-2.504420
C	1.529081	-2.362912	1.886536
C	1.557669	1.684128	-1.374472
C	0.826223	1.486813	-2.532879
C	4.647047	-0.619412	2.443866
C	4.350060	-2.176271	0.630359
C	6.021539	-0.777144	2.348520
C	5.725228	-2.321837	0.530894
C	6.562797	-1.624500	1.390922
C	-0.814524	-1.562883	1.287609
H	-7.193248	0.222797	-2.981161
H	-5.956125	-0.447928	-1.925166
H	-5.523156	0.181438	-3.521821
H	-8.005305	1.846574	-1.297435
H	-6.887314	1.125856	-0.142579
H	-6.875608	2.874695	-0.419843
H	-5.942586	3.807468	-2.607175
H	-7.189874	2.849216	-3.394724
H	-5.524116	2.707859	-3.930386
H	-2.797770	2.051113	-0.108553
H	2.269515	2.983156	1.036014
H	0.891091	2.296342	1.911479
H	-1.123670	1.379843	-3.404608
H	2.638437	1.643493	-1.379064
H	1.329889	1.287799	-3.469558
H	4.235517	0.034884	3.201046
H	3.702015	-2.722729	-0.042891
H	6.670429	-0.236335	3.024557
H	6.141507	-2.983049	-0.217369
H	7.635766	-1.743668	1.317296
H	-0.543950	-1.145397	0.321561
H	-1.743234	-2.115810	1.192324
H	-0.942764	-0.761132	2.007566

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	1.324064
O1	C11	1.461034
O2	C20	1.424449
O2	N7	1.347533
O3	C15	1.212468
N4	C15	1.363076
N4	C16	1.389054
N4	H40	1.011066
N5	C16	1.329324
N5	C17	1.325711
N6	N9	1.322534
N6	C22	1.341265
N6	C30	1.449396
N7	C18	1.275432
N8	N10	1.325831
N8	C22	1.314565
N9	N10	1.275689
C11	C12	1.522105
C11	C14	1.521845
C11	C13	1.521602
C12	H31	1.090460
C12	H33	1.087763
C12	H32	1.091019
C13	H36	1.090961
C13	H34	1.089408
C13	H35	1.090990
C14	H37	1.091103
C14	H38	1.090399
C14	H39	1.087789
C16	C21	1.393982
C17	C20	1.503187
C17	C23	1.387184
C18	C19	1.478122
C18	C22	1.458627
C19	C25	1.392986
C19	C26	1.393026
C20	H42	1.091579
C20	H41	1.090326
C21	H43	1.076349
C21	C24	1.383682
C23	H44	1.081541
C23	C24	1.384144
C24	H45	1.081967
C25	H46	1.082027
C25	C27	1.386794
C26	C28	1.386423
C26	H47	1.082518
C27	C29	1.388512
C27	H48	1.081924
C28	H49	1.081844
C28	C29	1.388326
C29	H50	1.082074
C30	H53	1.085167
C30	H51	1.086625
C30	H52	1.085039

Solvation input


CPCM Dielectric	-0.04713690Eh
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	-1384.99724096	Eh
Nuclear Repulsion	2806.86196474	Eh
Electronic Energy	-4191.85920570	Eh
One Electron Energy	-7463.08631410	Eh
Two Electron Energy	3271.22710841	Eh
Potential Energy	-2764.22875820	Eh
Kinetic Energy	1379.23151725	Eh
Virial Ratio	2.00418039
Dispersion correction	-0.025757876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.11620	28.37386	-0.74234
y	14.03695	-11.07290	2.96404
z	-14.64833	13.77392	-0.87441
μ [Debye]			8.07845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99724096	Eh
Final Single Point Energy	-1385.02299883
CPCM Dielectric	-0.0471369	Eh
Nuclear Repulsion	2806.86196474	Eh
Dispersion correction	-0.025757876	Eh

Report data

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