bitertanol_RS_CONF35_water

Title:	bitertanol_RS_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210410
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF35_water
O	3.288692	2.165919	1.177984
O	1.150303	0.628677	1.168689
N	2.012232	-0.955516	-0.288742
N	1.572208	-1.330909	-1.494633
N	2.113453	-3.124138	-0.259278
C	4.558131	0.952909	-0.436699
C	3.436879	0.880323	0.624118
C	2.056612	0.432455	0.106352
C	4.884477	-0.426840	-1.016374
C	4.199124	1.904501	-1.579689
C	5.822719	1.464205	0.263826
C	-0.181519	0.492859	0.861581
C	2.321287	-2.034248	0.436142
C	-0.805241	1.351057	-0.033368
C	-0.905587	-0.505464	1.493649
C	1.659418	-2.633204	-1.429912
C	-2.911549	0.211701	0.340268
C	-2.157892	1.204027	-0.289516
C	-2.261701	-0.635904	1.237547
C	-4.355878	0.070121	0.067995
C	-5.155351	1.194388	-0.147882
C	-4.955773	-1.189702	0.020363
C	-6.512034	1.063118	-0.403688
C	-6.312791	-1.320952	-0.234482
C	-7.097063	-0.195250	-0.447832
H	3.758362	0.164326	1.396856
H	1.768277	1.008759	-0.776228
H	5.062319	-1.170021	-0.235793
H	4.113733	-0.807849	-1.684927
H	5.799099	-0.359610	-1.608258
H	5.047427	2.000783	-2.260001
H	3.953145	2.905516	-1.224442
H	3.358632	1.543391	-2.175936
H	5.715388	2.481734	0.636815
H	6.660066	1.460718	-0.436180
H	6.099578	0.824181	1.105369
H	2.687538	2.111125	1.928605
H	2.686314	-1.989427	1.449981
H	-0.248152	2.135664	-0.529978
H	-0.415872	-1.167606	2.196231
H	1.379133	-3.259342	-2.261842
H	-2.626540	1.869579	-1.002878
H	-2.818323	-1.403902	1.759199
H	-4.720419	2.184713	-0.097222
H	-4.356080	-2.079759	0.163984
H	-7.114369	1.948141	-0.561390
H	-6.756300	-2.307193	-0.273673
H	-8.155538	-0.297723	-0.647135

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	1.407652
O1	H37	0.963234
O2	C8	1.410127
O2	C12	1.373503
N3	C8	1.443791
N3	N4	1.337428
N3	C13	1.335902
N4	C16	1.306815
N5	C16	1.348165
N5	C13	1.309452
C6	C7	1.545253
C6	C11	1.533409
C6	C9	1.531742
C6	C10	1.529980
C7	C8	1.540716
C7	H26	1.101420
C8	H27	1.092800
C9	H28	1.092361
C9	H30	1.091504
C9	H29	1.089118
C10	H33	1.091942
C10	H31	1.091656
C10	H32	1.090292
C11	H36	1.092921
C11	H35	1.091408
C11	H34	1.089039
C12	C14	1.387972
C12	C15	1.385797
C13	H38	1.078482
C14	C18	1.384520
C14	H39	1.082856
C15	C19	1.386235
C15	H40	1.082531
C16	H41	1.078293
C17	C20	1.476572
C17	C18	1.396187
C17	C19	1.394936
C18	H42	1.082347
C19	H43	1.082483
C20	C21	1.396330
C20	C22	1.396172
C21	C23	1.386816
C21	H44	1.082809
C22	C24	1.386964
C22	H45	1.082802
C23	C25	1.388416
C23	H46	1.082101
C24	C25	1.388454
C24	H47	1.082085
C25	H48	1.081939

Solvation input


CPCM Dielectric	-0.03397669Eh
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	-1090.77441972	Eh
Nuclear Repulsion	2147.08555105	Eh
Electronic Energy	-3237.85997077	Eh
One Electron Energy	-5747.03502202	Eh
Two Electron Energy	2509.17505125	Eh
Potential Energy	-2176.79517255	Eh
Kinetic Energy	1086.02075283	Eh
Virial Ratio	2.00437714
Dispersion correction	-0.024795293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.96390	-20.09470	-0.13080
y	7.05852	-6.57373	0.48479
z	-4.60130	5.14857	0.54728
μ [Debye]			1.88785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77441972	Eh
CPCM Dielectric	-0.03397669	Eh
Nuclear Repulsion	2147.08555105	Eh
Dispersion correction	-0.024795293	Eh

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