picarbutrazox_E_CONF439_water

Title:	picarbutrazox_E_CONF439_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401149
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_CONF439_water
O	-3.771973	3.272843	-1.033463
O	2.516973	0.168273	-0.170114
O	-4.063693	1.470232	-2.368200
N	-2.031962	2.023162	-1.480715
N	0.069119	1.194563	-1.604461
N	1.969765	-3.944253	0.382437
N	2.423202	-1.170002	-0.061774
N	2.758243	-3.719385	2.363238
N	2.058861	-5.147162	0.924936
N	2.527858	-4.998566	2.102074
C	-5.164647	3.714833	-1.007428
C	-6.045019	2.674355	-0.331095
C	-5.102476	4.973183	-0.153890
C	-5.656049	4.065459	-2.404379
C	-3.368601	2.195248	-1.689331
C	-1.185639	1.056790	-2.010053
C	0.994211	0.348887	-2.049307
C	2.518921	-1.608299	1.132631
C	2.751047	-0.800611	2.349496
C	2.389751	0.558789	-1.537725
C	-1.582964	0.046056	-2.889372
C	2.410600	-3.054191	1.283550
C	0.703983	-0.681501	-2.925977
C	-0.612282	-0.824966	-3.342503
C	3.881088	0.006118	2.460401
C	1.834858	-0.851727	3.396755
C	4.091966	0.749248	3.611868
C	2.043481	-0.097585	4.541389
C	3.173461	0.701253	4.652036
C	1.448439	-3.779966	-0.959777
H	-5.648239	2.402055	0.647921
H	-6.167010	1.768978	-0.922008
H	-7.037389	3.098897	-0.176299
H	-6.101766	5.395147	-0.052990
H	-4.728306	4.758856	0.848208
H	-4.463723	5.732995	-0.606484
H	-6.613107	4.580945	-2.318938
H	-5.811822	3.193665	-3.035500
H	-4.963186	4.741909	-2.906827
H	-1.569038	2.689606	-0.877694
H	3.116387	0.022030	-2.150582
H	2.646549	1.617409	-1.546025
H	-2.603011	-0.062826	-3.215248
H	1.480247	-1.350991	-3.269824
H	-0.886773	-1.617817	-4.025538
H	4.607757	0.042417	1.659221
H	0.954441	-1.476867	3.316540
H	4.976028	1.367359	3.695540
H	1.324399	-0.138536	5.348726
H	3.339525	1.284087	5.548457
H	2.233804	-3.462871	-1.639246
H	1.059193	-4.741076	-1.279951
H	0.646165	-3.048035	-0.961126

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	1.461360
O1	C15	1.324418
O2	C20	1.427952
O2	N7	1.345924
O3	C15	1.212297
N4	C16	1.389365
N4	C15	1.363722
N4	H40	1.010980
N5	C16	1.325860
N5	C17	1.329982
N6	N9	1.322586
N6	C30	1.449244
N6	C22	1.341100
N7	C18	1.275880
N8	N10	1.325741
N8	C22	1.314939
N9	N10	1.275811
C11	C12	1.521537
C11	C14	1.521804
C11	C13	1.521787
C12	H33	1.090411
C12	H31	1.090896
C12	H32	1.088011
C13	H36	1.090945
C13	H35	1.090935
C13	H34	1.089410
C14	H37	1.090406
C14	H38	1.087476
C14	H39	1.090916
C16	C21	1.397373
C17	C20	1.501102
C17	C23	1.383648
C18	C22	1.457777
C18	C19	1.478852
C19	C26	1.392396
C19	C25	1.392876
C20	H42	1.089353
C20	H41	1.091652
C21	H43	1.076358
C21	C24	1.380663
C23	C24	1.388031
C23	H44	1.081218
C24	H45	1.081894
C25	C27	1.386574
C25	H46	1.082245
C26	H47	1.082760
C26	C28	1.386521
C27	H48	1.081956
C27	C29	1.388490
C28	H49	1.081919
C28	C29	1.388251
C29	H50	1.082055
C30	H52	1.085245
C30	H51	1.085829
C30	H53	1.085987

Solvation input


CPCM Dielectric	-0.05045662Eh
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	-1384.99780056	Eh
Nuclear Repulsion	2783.80604980	Eh
Electronic Energy	-4168.80385036	Eh
One Electron Energy	-7417.32223682	Eh
Two Electron Energy	3248.51838645	Eh
Potential Energy	-2764.22212883	Eh
Kinetic Energy	1379.22432827	Eh
Virial Ratio	2.00418603
Dispersion correction	-0.025096566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.19452	28.33609	-0.85843
y	25.25265	-22.60487	2.64778
z	-7.32037	5.34759	-1.97278
μ [Debye]			8.67178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99780056	Eh
Final Single Point Energy	-1385.02289713
CPCM Dielectric	-0.05045662	Eh
Nuclear Repulsion	2783.8060498	Eh
Dispersion correction	-0.025096566	Eh

Report data

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