bitertanol_RS_CONF44_water

Title:	bitertanol_RS_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210400
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF44_water
O	2.990652	2.406157	0.560505
O	1.065675	0.640475	0.923356
N	2.190852	-1.129203	-0.073016
N	2.091378	-1.812167	-1.218518
N	2.561375	-3.193952	0.484334
C	4.575639	0.845318	-0.480479
C	3.326002	1.045401	0.415791
C	2.043011	0.310130	-0.024680
C	5.144961	-0.573248	-0.365666
C	4.278245	1.152041	-1.949753
C	5.659982	1.806468	0.023359
C	-0.255204	0.492903	0.630168
C	2.470275	-1.965362	0.930368
C	-1.138249	0.938955	1.610359
C	-0.754355	-0.055799	-0.544658
C	2.328383	-3.039525	-0.834533
C	-3.027732	0.288487	0.242173
C	-2.501974	0.838561	1.413870
C	-2.127897	-0.151089	-0.724282
C	-4.485081	0.172120	0.040325
C	-5.033111	-0.951954	-0.580837
C	-5.349998	1.181314	0.468200
C	-6.402884	-1.063633	-0.768041
C	-6.719885	1.069518	0.281295
C	-7.252714	-0.053588	-0.337350
H	3.583651	0.694880	1.422378
H	1.751565	0.624983	-1.031364
H	4.562805	-1.320406	-0.902115
H	6.144378	-0.596496	-0.803565
H	5.243059	-0.889694	0.674893
H	3.576371	0.442421	-2.390956
H	5.197653	1.093945	-2.534556
H	3.877075	2.157486	-2.102999
H	6.584049	1.639228	-0.532105
H	5.880578	1.642043	1.080657
H	5.392166	2.854726	-0.103075
H	2.908082	2.806996	-0.312404
H	2.591309	-1.651316	1.954915
H	-0.750398	1.360921	2.528703
H	-0.109817	-0.416150	-1.333895
H	2.324198	-3.860247	-1.534028
H	-3.165619	1.178868	2.198604
H	-2.493449	-0.567429	-1.654385
H	-4.386726	-1.758880	-0.902943
H	-4.949984	2.072717	0.935358
H	-6.807108	-1.947403	-1.244120
H	-7.371971	1.866393	0.614201
H	-8.321331	-0.141108	-0.482424

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	1.408921
O1	H37	0.964085
O2	C8	1.401102
O2	C12	1.361050
N3	C8	1.447713
N3	N4	1.337352
N3	C13	1.335672
N4	C16	1.307679
N5	C16	1.348163
N5	C13	1.310221
C6	C7	1.550782
C6	C11	1.534100
C6	C9	1.532853
C6	C10	1.530127
C7	C8	1.542953
C7	H26	1.096570
C8	H27	1.094297
C9	H30	1.092028
C9	H29	1.091389
C9	H28	1.088544
C10	H33	1.093317
C10	H31	1.091260
C10	H32	1.091183
C11	H35	1.092510
C11	H34	1.091059
C11	H36	1.089291
C12	C14	1.392661
C12	C15	1.389403
C13	H38	1.078411
C14	C18	1.381460
C14	H39	1.082515
C15	C19	1.388511
C15	H40	1.080822
C16	H41	1.078376
C17	C20	1.475856
C17	C18	1.397096
C17	C19	1.391749
C18	H42	1.082608
C19	H43	1.082617
C20	C21	1.396324
C20	C22	1.396292
C21	C23	1.387010
C21	H44	1.082911
C22	C24	1.387091
C22	H45	1.082981
C23	C25	1.388487
C23	H46	1.082173
C24	C25	1.388523
C24	H47	1.082152
C25	H48	1.081965

Solvation input


CPCM Dielectric	-0.03678899Eh
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	-1090.77330040	Eh
Nuclear Repulsion	2132.91022992	Eh
Electronic Energy	-3223.68353032	Eh
One Electron Energy	-5718.52987475	Eh
Two Electron Energy	2494.84634443	Eh
Potential Energy	-2176.77642573	Eh
Kinetic Energy	1086.00312533	Eh
Virial Ratio	2.00439241
Dispersion correction	-0.024454668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.08561	-19.65077	0.43484
y	6.99981	-6.11362	0.88619
z	-5.99176	5.27192	-0.71984
μ [Debye]			3.10535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7733004	Eh
Final Single Point Energy	-1090.79775507
CPCM Dielectric	-0.03678899	Eh
Nuclear Repulsion	2132.91022992	Eh
Dispersion correction	-0.024454668	Eh

Report data

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