picarbutrazox_E_CONF460_water

Title:	picarbutrazox_E_CONF460_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401136
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_CONF460_water
O	-3.635024	2.720017	-0.781781
O	2.737032	0.265390	-0.257655
O	-3.794419	1.147601	-2.401271
N	-1.803037	1.721396	-1.438532
N	0.350848	1.073903	-1.662555
N	1.373620	-3.615232	0.461527
N	2.402984	-1.028027	-0.084446
N	2.141160	-3.461812	2.457918
N	1.203529	-4.784873	1.055268
N	1.663083	-4.679505	2.240519
C	-5.046977	3.093450	-0.737837
C	-5.076638	4.166695	0.340201
C	-5.489920	3.686238	-2.067464
C	-5.909933	1.913283	-0.315007
C	-3.152953	1.808187	-1.612671
C	-0.885057	0.933364	-2.120960
C	1.337243	0.387692	-2.230071
C	2.358920	-1.404654	1.133060
C	2.684513	-0.584168	2.318978
C	2.707050	0.582722	-1.645957
C	-1.197377	0.090798	-3.191235
C	1.962557	-2.791882	1.341297
C	1.134144	-0.472221	-3.294550
C	-0.160614	-0.609779	-3.775546
C	3.944180	-0.004762	2.451348
C	1.726853	-0.388386	3.310549
C	4.240908	0.760284	3.569126
C	2.024018	0.387559	4.420931
C	3.281354	0.961416	4.552487
C	0.931504	-3.411667	-0.903924
H	-6.095566	4.531468	0.464948
H	-4.448423	5.018095	0.074187
H	-4.741895	3.776051	1.302233
H	-6.484363	4.116933	-1.946550
H	-4.821263	4.488655	-2.382672
H	-5.549802	2.949728	-2.865904
H	-6.920526	2.270573	-0.114792
H	-5.533876	1.461369	0.603966
H	-5.983246	1.141139	-1.077732
H	-1.391353	2.308765	-0.725973
H	3.446999	-0.009867	-2.188364
H	3.005798	1.630069	-1.696350
H	-2.202309	-0.015730	-3.562073
H	1.958607	-1.022277	-3.726574
H	-0.367621	-1.270716	-4.606640
H	4.700304	-0.164327	1.693802
H	0.746019	-0.836167	3.212494
H	5.224181	1.199843	3.671501
H	1.273403	0.541204	5.184703
H	3.514820	1.561877	5.421885
H	0.317789	-2.518063	-0.969176
H	1.782036	-3.319131	-1.572220
H	0.339748	-4.275469	-1.188581

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	1.461162
O1	C15	1.324464
O2	C20	1.424423
O2	N7	1.347040
O3	C15	1.212329
N4	C15	1.363866
N4	C16	1.389025
N4	H40	1.011052
N5	C16	1.325650
N5	C17	1.328885
N6	N9	1.322694
N6	C30	1.449607
N6	C22	1.341174
N7	C18	1.275190
N8	C22	1.314362
N8	N10	1.326121
N9	N10	1.275583
C11	C14	1.521930
C11	C13	1.521678
C11	C12	1.521480
C12	H32	1.091008
C12	H33	1.090945
C12	H31	1.089420
C13	H34	1.090429
C13	H36	1.087906
C13	H35	1.091023
C14	H37	1.090431
C14	H38	1.090943
C14	H39	1.087810
C16	C21	1.397480
C17	C20	1.501865
C17	C23	1.383407
C18	C19	1.478381
C18	C22	1.457693
C19	C26	1.392356
C19	C25	1.392837
C20	H42	1.090287
C20	H41	1.092196
C21	H43	1.076456
C21	C24	1.380980
C23	H44	1.081178
C23	C24	1.388048
C24	H45	1.081853
C25	H46	1.082155
C25	C27	1.386640
C26	H47	1.082662
C26	C28	1.386847
C27	C29	1.388595
C27	H48	1.081905
C28	C29	1.388349
C28	H49	1.081840
C29	H50	1.082087
C30	H52	1.085628
C30	H51	1.086017
C30	H53	1.085062

Solvation input


CPCM Dielectric	-0.05037731Eh
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	-1384.99819675	Eh
Nuclear Repulsion	2824.35865058	Eh
Electronic Energy	-4209.35684733	Eh
One Electron Energy	-7498.51889922	Eh
Two Electron Energy	3289.16205189	Eh
Potential Energy	-2764.22605234	Eh
Kinetic Energy	1379.22785559	Eh
Virial Ratio	2.00418375
Dispersion correction	-0.025616435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.36876	27.00898	-0.35978
y	22.49511	-19.81625	2.67886
z	-6.53588	4.47020	-2.06568
μ [Debye]			8.64689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99819675	Eh
Final Single Point Energy	-1385.02381319
CPCM Dielectric	-0.05037731	Eh
Nuclear Repulsion	2824.35865058	Eh
Dispersion correction	-0.025616435	Eh

Report data

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