picarbutrazox_E_CONF159_water

Title:	picarbutrazox_E_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401239
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_CONF159_water
O	-4.718215	1.718720	-2.819595
O	2.653914	-0.197659	-0.613480
O	-4.345245	2.703164	-0.814955
N	-2.742104	1.500902	-1.913668
N	-0.565963	1.000110	-1.572993
N	0.827512	-3.084290	1.796991
N	2.065132	-1.214751	0.051995
N	2.764265	-3.576012	2.576962
N	0.690334	-4.123775	2.603952
N	1.848410	-4.404194	3.061042
C	-6.104025	2.146873	-2.992100
C	-6.469750	1.556244	-4.346081
C	-6.991024	1.551599	-1.908562
C	-6.202116	3.664744	-3.047203
C	-3.985158	2.040478	-1.764132
C	-1.640635	1.601496	-1.074672
C	0.567603	1.015469	-0.885749
C	2.752871	-1.671792	1.023730
C	4.097194	-1.218393	1.436552
C	1.737858	0.344796	-1.550429
C	-1.633683	2.241332	0.163795
C	2.125437	-2.748749	1.779477
C	0.685688	1.634411	0.349799
C	-0.443513	2.246761	0.868866
C	4.293415	-0.736451	2.728462
C	5.165829	-1.261045	0.544169
C	5.546349	-0.289850	3.120578
C	6.419663	-0.825914	0.945014
C	6.610817	-0.335465	2.230399
C	-0.325011	-2.513041	1.127700
H	-7.501360	1.807974	-4.589552
H	-6.383253	0.468658	-4.344622
H	-5.833860	1.952138	-5.139411
H	-6.807483	1.979877	-0.925570
H	-8.033810	1.746468	-2.159911
H	-6.864778	0.469898	-1.847083
H	-5.493555	4.079020	-3.765680
H	-6.036962	4.138900	-2.082226
H	-7.203576	3.940487	-3.378448
H	-2.564608	0.982049	-2.763059
H	1.389193	-0.424007	-2.243654
H	2.317641	1.072988	-2.121035
H	-2.511054	2.714049	0.570791
H	1.620743	1.643078	0.892098
H	-0.400815	2.736072	1.832902
H	3.465429	-0.702362	3.425652
H	5.026397	-1.649354	-0.456524
H	5.690693	0.090384	4.123292
H	7.248460	-0.869432	0.250689
H	7.589577	0.007717	2.538784
H	-1.213602	-2.933672	1.586954
H	-0.331186	-1.433928	1.251117
H	-0.312917	-2.756736	0.069450

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	1.324727
O1	C11	1.460665
O2	C20	1.418199
O2	N7	1.350554
O3	C15	1.212333
N4	C16	1.388261
N4	H40	1.011028
N4	C15	1.363337
N5	C16	1.328499
N5	C17	1.325712
N6	C30	1.450029
N6	C22	1.340710
N6	N9	1.323077
N7	C18	1.275202
N8	C22	1.314704
N8	N10	1.326276
N9	N10	1.276208
C11	C14	1.522035
C11	C12	1.521796
C11	C13	1.521569
C12	H33	1.091082
C12	H32	1.091021
C12	H31	1.089433
C13	H36	1.090777
C13	H35	1.090208
C13	H34	1.087834
C14	H38	1.087787
C14	H39	1.090266
C14	H37	1.090822
C16	C21	1.394001
C17	C20	1.503695
C17	C23	1.386943
C18	C22	1.457622
C18	C19	1.477565
C19	C25	1.392768
C19	C26	1.392892
C20	H42	1.091789
C20	H41	1.092331
C21	C24	1.383351
C21	H43	1.076516
C23	H44	1.080968
C23	C24	1.385459
C24	H45	1.081949
C25	C27	1.386741
C25	H46	1.082957
C26	C28	1.386404
C26	H47	1.082410
C27	H48	1.082058
C27	C29	1.388377
C28	H49	1.082075
C28	C29	1.388991
C29	H50	1.082057
C30	H53	1.086014
C30	H51	1.085098
C30	H52	1.086165

Solvation input


CPCM Dielectric	-0.04698583Eh
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	-1384.99831963	Eh
Nuclear Repulsion	2766.45612396	Eh
Electronic Energy	-4151.45444359	Eh
One Electron Energy	-7382.09841976	Eh
Two Electron Energy	3230.64397617	Eh
Potential Energy	-2764.21846586	Eh
Kinetic Energy	1379.22014622	Eh
Virial Ratio	2.00418945
Dispersion correction	-0.025450883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.53727	30.49297	-1.04430
y	18.21244	-15.90108	2.31135
z	-17.58581	15.28854	-2.29727
μ [Debye]			8.69815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99831963	Eh
Final Single Point Energy	-1385.02377051
CPCM Dielectric	-0.04698583	Eh
Nuclear Repulsion	2766.45612396	Eh
Dispersion correction	-0.025450883	Eh

Report data

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