bitertanol_RS_CONF95_water

Title:	bitertanol_RS_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438617
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF95_water
O	3.384361	2.309335	0.686772
O	1.178577	0.938041	0.947631
N	1.995945	-1.025591	0.032553
N	2.408649	-1.751544	1.076654
N	1.438521	-3.064961	-0.465049
C	4.542624	0.803999	-0.751363
C	3.488700	0.942044	0.370076
C	2.085975	0.412891	0.005676
C	4.711046	-0.651921	-1.194632
C	4.189259	1.657763	-1.971432
C	5.886002	1.276145	-0.185306
C	-0.151459	0.720881	0.688452
C	1.409593	-1.820071	-0.867151
C	-0.906394	0.054252	1.641280
C	-0.748128	1.177610	-0.479495
C	2.060735	-2.961246	0.727478
C	-2.882423	0.301113	0.261836
C	-2.261920	-0.141935	1.429912
C	-2.100369	0.961674	-0.686426
C	-4.325103	0.084619	0.035598
C	-4.808901	-0.236061	-1.234175
C	-5.238339	0.199444	1.085216
C	-6.164714	-0.435529	-1.447789
C	-6.594283	0.000846	0.871294
C	-7.063482	-0.317463	-0.396096
H	3.843478	0.370188	1.238224
H	1.813370	0.716087	-1.009346
H	4.864347	-1.325292	-0.349361
H	3.867545	-1.022518	-1.777426
H	5.589650	-0.734395	-1.836875
H	4.958887	1.542062	-2.737340
H	4.127536	2.719321	-1.732882
H	3.244388	1.362692	-2.433427
H	5.867389	2.323764	0.113065
H	6.668998	1.163866	-0.937704
H	6.181627	0.684005	0.684288
H	2.866180	2.402412	1.493650
H	0.993119	-1.453654	-1.792911
H	-0.437654	-0.310246	2.546016
H	-0.177691	1.720793	-1.222299
H	2.261038	-3.809923	1.362352
H	-2.833840	-0.675231	2.178440
H	-2.553739	1.342328	-1.592640
H	-4.119962	-0.350855	-2.061740
H	-4.891996	0.467091	2.075724
H	-6.518209	-0.690797	-2.438162
H	-7.286290	0.102633	1.696942
H	-8.121293	-0.471696	-0.563043

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	C7	1.407362
O1	H37	0.963445
O2	C12	1.372344
O2	C8	1.409409
N3	N4	1.336966
N3	C8	1.441547
N3	C13	1.335842
N4	C16	1.306272
N5	C16	1.349084
N5	C13	1.308539
C6	C7	1.545134
C6	C11	1.532321
C6	C10	1.530473
C6	C9	1.531194
C7	H26	1.098439
C7	C8	1.542863
C8	H27	1.093851
C9	H30	1.091432
C9	H28	1.091519
C9	H29	1.090177
C10	H31	1.091938
C10	H32	1.089780
C10	H33	1.092377
C11	H34	1.089439
C11	H35	1.091692
C11	H36	1.092803
C12	C14	1.386435
C12	C15	1.388782
C13	H38	1.079233
C14	C18	1.385863
C14	H39	1.082184
C15	C19	1.384920
C15	H40	1.082684
C16	H41	1.078628
C17	C19	1.395403
C17	C20	1.476272
C17	C18	1.394890
C18	H42	1.082493
C19	H43	1.082435
C20	C22	1.396024
C20	C21	1.396145
C21	H44	1.082903
C21	C23	1.386956
C22	H45	1.082910
C22	C24	1.387007
C23	H46	1.082109
C23	C25	1.388446
C24	C25	1.388433
C24	H47	1.082095
C25	H48	1.081953

Solvation input


CPCM Dielectric	-0.03468560Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1090.77382674	Eh
Nuclear Repulsion	2149.42353133	Eh
Electronic Energy	-3240.19735807	Eh
One Electron Energy	-5751.68610695	Eh
Two Electron Energy	2511.48874888	Eh
Potential Energy	-2176.79576605	Eh
Kinetic Energy	1086.02193932	Eh
Virial Ratio	2.00437550
Dispersion correction	-0.024766260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27562	-19.73208	-0.45647
y	5.67354	-5.13015	0.54338
z	-8.55857	7.87094	-0.68763
μ [Debye]			2.51170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77382674	Eh
Final Single Point Energy	-1090.798593
CPCM Dielectric	-0.0346856	Eh
Nuclear Repulsion	2149.42353133	Eh
Dispersion correction	-0.024766260	Eh

Report data

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