picarbutrazox_E_CONF205_water

Title:	picarbutrazox_E_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401227
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_CONF205_water
O	-4.667229	1.204142	-3.032474
O	2.680297	-0.304204	-0.536525
O	-4.261415	2.533802	-1.247754
N	-2.650523	1.209868	-2.179677
N	-0.471750	0.773750	-1.756096
N	0.558633	-2.300949	2.443922
N	1.969091	-0.989890	0.381144
N	2.402982	-2.645838	3.482853
N	0.285722	-2.974835	3.549440
N	1.389199	-3.174748	4.155417
C	-6.081340	1.540418	-3.193153
C	-6.258132	3.020835	-3.497886
C	-6.489607	0.713602	-4.403410
C	-6.882341	1.105106	-1.974479
C	-3.908727	1.726128	-2.080152
C	-1.532576	1.494000	-1.405602
C	0.675964	0.948572	-1.116738
C	2.645196	-1.386458	1.386300
C	4.092865	-1.170319	1.600761
C	1.822284	0.099348	-1.593961
C	-1.494714	2.422478	-0.367039
C	1.885171	-2.100347	2.405163
C	0.825985	1.862803	-0.083867
C	-0.288560	2.595536	0.288285
C	4.952991	-2.262085	1.679127
C	4.602932	0.121300	1.706014
C	6.314185	-2.062239	1.854273
C	5.963538	0.315605	1.890358
C	6.821109	-0.774260	1.960179
C	-0.508819	-1.893953	1.552132
H	-7.295848	3.198002	-3.781608
H	-5.631770	3.328205	-4.336398
H	-6.040065	3.661629	-2.646760
H	-6.356493	-0.354017	-4.223055
H	-7.542671	0.885088	-4.624150
H	-5.914777	0.989785	-5.288548
H	-6.665736	1.696482	-1.087523
H	-6.707165	0.053318	-1.743709
H	-7.944379	1.221322	-2.192215
H	-2.486359	0.525623	-2.905861
H	1.442233	-0.769312	-2.136338
H	2.464134	0.665301	-2.271458
H	-2.358906	2.992595	-0.073201
H	1.774483	1.999877	0.417122
H	-0.222864	3.313054	1.095532
H	4.562042	-3.267566	1.594608
H	3.939004	0.975106	1.658548
H	6.978307	-2.914479	1.908454
H	6.354467	1.320652	1.976821
H	7.883186	-0.619814	2.098095
H	-0.394122	-2.363243	0.579957
H	-1.444950	-2.211560	1.999285
H	-0.511669	-0.813926	1.433523

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	1.324655
O1	C11	1.462398
O2	C20	1.420286
O2	N7	1.348368
O3	C15	1.212276
N4	C15	1.363637
N4	C16	1.389147
N4	H40	1.011180
N5	C16	1.329270
N5	C17	1.325364
N6	C22	1.342180
N6	N9	1.323168
N6	C30	1.449272
N7	C18	1.274646
N8	C22	1.314193
N8	N10	1.326591
N9	N10	1.274690
C11	C12	1.521760
C11	C14	1.521928
C11	C13	1.521522
C12	H31	1.090294
C12	H33	1.087468
C12	H32	1.090829
C13	H36	1.090952
C13	H35	1.089531
C13	H34	1.090898
C14	H38	1.090963
C14	H37	1.087812
C14	H39	1.090339
C16	C21	1.393599
C17	C20	1.504318
C17	C23	1.387497
C18	C19	1.479343
C18	C22	1.457861
C19	C25	1.392089
C19	C26	1.392669
C20	H41	1.092329
C20	H42	1.091456
C21	C24	1.383548
C21	H43	1.076198
C23	C24	1.384776
C23	H44	1.081401
C24	H45	1.082033
C25	H46	1.082117
C25	C27	1.386890
C26	C28	1.386718
C26	H47	1.082607
C27	H48	1.081807
C27	C29	1.388192
C28	H49	1.081860
C28	C29	1.388564
C29	H50	1.082073
C30	H51	1.085593
C30	H53	1.086524
C30	H52	1.084971

Solvation input


CPCM Dielectric	-0.04701079Eh
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	-1384.99673114	Eh
Nuclear Repulsion	2776.25330854	Eh
Electronic Energy	-4161.25003967	Eh
One Electron Energy	-7401.70319451	Eh
Two Electron Energy	3240.45315484	Eh
Potential Energy	-2764.22350509	Eh
Kinetic Energy	1379.22677395	Eh
Virial Ratio	2.00418347
Dispersion correction	-0.025735986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.33512	29.61435	-0.72078
y	12.51789	-11.10286	1.41503
z	-21.20202	18.07073	-3.13129
μ [Debye]			8.92414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99673114	Eh
Final Single Point Energy	-1385.02246712
CPCM Dielectric	-0.04701079	Eh
Nuclear Repulsion	2776.25330854	Eh
Dispersion correction	-0.025735986	Eh

Report data

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