picarbutrazox_Z_CONF330_water

Title:	picarbutrazox_Z_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400788
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_CONF330_water
O	-5.275788	0.806324	0.321379
O	1.751348	-1.731123	-1.426153
O	-4.486948	-0.169125	2.204527
N	-3.470374	-0.419114	0.172807
N	-1.556143	-1.356718	-0.579650
N	4.708476	-1.395142	-1.585051
N	1.725492	-0.401853	-1.163976
N	4.609511	-1.095302	0.533488
N	5.702840	-2.071483	-1.037300
N	5.631762	-1.886559	0.223077
C	-6.413653	1.494362	0.927853
C	-7.030177	2.228373	-0.254238
C	-7.410104	0.493694	1.494494
C	-5.949511	2.499911	1.971981
C	-4.429531	0.060083	1.015348
C	-2.339080	-1.165277	0.477647
C	-0.429611	-2.041148	-0.438958
C	2.844063	0.060434	-0.763228
C	2.934741	1.483484	-0.406667
C	0.427711	-2.198629	-1.664202
C	-2.025160	-1.662458	1.741348
C	4.030598	-0.795307	-0.604323
C	-0.023313	-2.573100	0.776009
C	-0.845175	-2.373718	1.872171
C	4.174408	2.119018	-0.358280
C	1.780552	2.218600	-0.122528
C	4.259150	3.465925	-0.036212
C	1.870897	3.561406	0.198141
C	3.110239	4.190345	0.242655
C	4.475591	-1.409697	-3.013254
H	-6.328001	2.938068	-0.694223
H	-7.904591	2.786965	0.077575
H	-7.353440	1.534412	-1.031519
H	-7.042176	-0.017665	2.381447
H	-8.319646	1.024488	1.777183
H	-7.684418	-0.253576	0.748642
H	-6.793880	3.130778	2.251390
H	-5.171730	3.152089	1.571656
H	-5.578133	2.033151	2.881594
H	-3.529258	-0.142510	-0.798012
H	0.550099	-3.250170	-1.926122
H	-0.018751	-1.679381	-2.514226
H	-2.663728	-1.507306	2.594041
H	0.901392	-3.127608	0.861608
H	-0.571891	-2.774166	2.839419
H	5.083375	1.575085	-0.581437
H	0.812351	1.736381	-0.141561
H	5.227342	3.947310	-0.004018
H	0.970878	4.118448	0.422523
H	3.177643	5.239501	0.498374
H	3.967942	-2.325504	-3.303884
H	3.869292	-0.552922	-3.289176
H	5.429357	-1.342481	-3.526475

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	1.324621
O1	C11	1.461487
O2	N7	1.355125
O2	C20	1.423813
O3	C15	1.212427
N4	C15	1.363630
N4	C16	1.389069
N4	H40	1.011171
N5	C16	1.329480
N5	C17	1.325637
N6	N9	1.321449
N6	C22	1.334597
N6	C30	1.447139
N7	C18	1.274955
N8	N10	1.329451
N8	C22	1.311393
N9	N10	1.275852
C11	C13	1.521622
C11	C12	1.521911
C11	C14	1.522091
C12	H32	1.089369
C12	H33	1.090984
C12	H31	1.091011
C13	H35	1.090377
C13	H34	1.087908
C13	H36	1.090851
C14	H38	1.091118
C14	H39	1.087742
C14	H37	1.090423
C16	C21	1.393799
C17	C23	1.387154
C17	C20	1.503670
C18	C19	1.469840
C18	C22	1.471533
C19	C25	1.393922
C19	C26	1.397599
C20	H42	1.091553
C20	H41	1.090559
C21	C24	1.383969
C21	H43	1.076535
C23	C24	1.384479
C23	H44	1.081613
C24	H45	1.081948
C25	C27	1.387468
C25	H46	1.082536
C26	H47	1.081809
C26	C28	1.383517
C27	C29	1.386560
C27	H48	1.081741
C28	C29	1.390509
C28	H49	1.081978
C29	H50	1.081972
C30	H51	1.086681
C30	H53	1.085165
C30	H52	1.085263

Solvation input


CPCM Dielectric	-0.04916035Eh
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	-1384.99824756	Eh
Nuclear Repulsion	2786.40155284	Eh
Electronic Energy	-4171.39980040	Eh
One Electron Energy	-7422.77995389	Eh
Two Electron Energy	3251.38015349	Eh
Potential Energy	-2764.21624745	Eh
Kinetic Energy	1379.21799989	Eh
Virial Ratio	2.00419096
Dispersion correction	-0.025110914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.14255	34.35037	-1.79218
y	15.49149	-14.12806	1.36343
z	0.64014	-3.30628	-2.66615
μ [Debye]			8.87054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99824756	Eh
Final Single Point Energy	-1385.02335847
CPCM Dielectric	-0.04916035	Eh
Nuclear Repulsion	2786.40155284	Eh
Dispersion correction	-0.025110914	Eh

Report data

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