picarbutrazox_Z_CONF397_water

Title:	picarbutrazox_Z_CONF397_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400774
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_Z_CONF397_water
O	-5.542694	0.002705	1.744128
O	1.959062	-1.826666	0.010969
O	-5.172530	0.554833	-0.419434
N	-3.647443	-0.597269	0.831295
N	-1.531913	-1.332661	0.518245
N	5.126836	-1.137993	-1.326854
N	2.228365	-0.557367	0.403971
N	3.376523	-0.931721	-2.543027
N	5.399295	-1.657232	-2.511311
N	4.349522	-1.528144	-3.224865
C	-6.873067	0.594304	1.863886
C	-7.253754	0.278580	3.303222
C	-6.813826	2.101838	1.664861
C	-7.854142	-0.075160	0.912235
C	-4.833759	0.042081	0.625646
C	-2.584583	-0.754268	-0.049038
C	-0.437600	-1.542867	-0.200582
C	3.196018	-0.019153	-0.228101
C	3.648121	1.317469	0.184733
C	0.696056	-2.227246	0.513198
C	-2.589939	-0.353680	-1.384300
C	3.870551	-0.689035	-1.352354
C	-0.338689	-1.182107	-1.535945
C	-1.440848	-0.579799	-2.119622
C	4.270842	2.163058	-0.732746
C	3.451512	1.759030	1.495082
C	4.681030	3.431161	-0.348757
C	3.863464	3.025170	1.872976
C	4.479023	3.865697	0.953046
C	6.102516	-1.077004	-0.258943
H	-6.553089	0.726021	4.009678
H	-7.285384	-0.797241	3.481434
H	-8.243589	0.681015	3.515490
H	-7.782347	2.529065	1.925618
H	-6.068050	2.554947	2.319716
H	-6.596726	2.389028	0.638386
H	-7.672651	0.170173	-0.131685
H	-8.862936	0.259535	1.155119
H	-7.831896	-1.160076	1.025394
H	-3.472488	-0.963148	1.757586
H	0.631276	-2.049633	1.588964
H	0.653044	-3.305333	0.346760
H	-3.444931	0.113959	-1.841171
H	0.561496	-1.359834	-2.106827
H	-1.409407	-0.282539	-3.159430
H	4.425461	1.846539	-1.756877
H	2.991685	1.105125	2.223665
H	5.157948	4.079691	-1.071302
H	3.712453	3.353975	2.892603
H	4.804682	4.852885	1.253028
H	6.457816	-0.056909	-0.134030
H	5.653704	-1.426197	0.667000
H	6.936047	-1.721465	-0.518463

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	1.324817
O1	C11	1.460898
O2	N7	1.355763
O2	C20	1.416998
O3	C15	1.212383
N4	C15	1.363234
N4	H40	1.011183
N4	C16	1.388995
N5	C16	1.328331
N5	C17	1.326054
N6	C30	1.447793
N6	N9	1.321659
N6	C22	1.334341
N7	C18	1.274967
N8	C22	1.311740
N8	N10	1.329417
N9	N10	1.275871
C11	C12	1.521937
C11	C13	1.521768
C11	C14	1.521949
C12	H31	1.090970
C12	H33	1.089397
C12	H32	1.090940
C13	H36	1.087778
C13	H35	1.091020
C13	H34	1.090206
C14	H39	1.091028
C14	H38	1.090265
C14	H37	1.087610
C16	C21	1.394067
C17	C23	1.386768
C17	C20	1.504338
C18	C19	1.470166
C18	C22	1.472305
C19	C25	1.394478
C19	C26	1.396655
C20	H41	1.092252
C20	H42	1.091707
C21	C24	1.382837
C21	H43	1.076303
C23	H44	1.080660
C23	C24	1.384994
C24	H45	1.081921
C25	H46	1.083022
C25	C27	1.387006
C26	H47	1.081603
C26	C28	1.384059
C27	C29	1.387198
C27	H48	1.081718
C28	C29	1.389845
C28	H49	1.081922
C29	H50	1.081935
C30	H51	1.087398
C30	H52	1.086618
C30	H53	1.085106

Solvation input


CPCM Dielectric	-0.04744968Eh
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	-1384.99747549	Eh
Nuclear Repulsion	2749.40216148	Eh
Electronic Energy	-4134.39963697	Eh
One Electron Energy	-7349.07272799	Eh
Two Electron Energy	3214.67309102	Eh
Potential Energy	-2764.21775084	Eh
Kinetic Energy	1379.22027536	Eh
Virial Ratio	2.00418874
Dispersion correction	-0.025071300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.62854	32.43304	0.80450
y	10.55700	-9.62219	0.93482
z	17.37301	-14.11435	3.25866
μ [Debye]			8.85625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99747549	Eh
Final Single Point Energy	-1385.02254679
CPCM Dielectric	-0.04744968	Eh
Nuclear Repulsion	2749.40216148	Eh
Dispersion correction	-0.025071300	Eh

Report data

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