bitertanol_RS_CONF9_water

Title:	bitertanol_RS_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210368
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_CONF9_water
O	3.972837	0.275737	1.346401
O	1.362538	0.513640	0.525115
N	2.184698	-1.608739	0.076633
N	2.292391	-2.555115	-0.859648
N	2.071078	-3.476846	1.172564
C	3.972996	1.721534	-0.662308
C	3.668030	0.344695	-0.025629
C	2.255168	-0.198426	-0.273302
C	3.169902	2.874781	-0.056317
C	5.465018	1.998651	-0.450425
C	3.704014	1.656168	-2.166973
C	0.019996	0.393384	0.329278
C	2.059271	-2.169679	1.280696
C	-0.781187	1.112434	1.210712
C	-0.567695	-0.373872	-0.668123
C	2.221542	-3.653056	-0.153300
C	-2.773417	0.304943	0.093594
C	-2.156758	1.065824	1.090177
C	-1.951288	-0.407958	-0.774826
C	-4.243199	0.257250	-0.033082
C	-4.851524	0.181410	-1.287870
C	-5.061201	0.286947	1.098319
C	-6.232417	0.134683	-1.407379
C	-6.442277	0.243325	0.978816
C	-7.034594	0.166173	-0.274563
H	4.337352	-0.370292	-0.516058
H	2.009544	-0.141062	-1.336714
H	2.106456	2.816320	-0.283867
H	3.279386	2.942312	1.028656
H	3.533502	3.820710	-0.461886
H	5.746442	2.934665	-0.935767
H	6.084755	1.207615	-0.878889
H	5.721886	2.088912	0.605165
H	2.640911	1.586016	-2.404384
H	4.208765	0.806627	-2.633104
H	4.074264	2.560186	-2.653007
H	3.448736	0.931159	1.820594
H	1.948807	-1.612682	2.196201
H	-0.322590	1.715121	1.984122
H	0.013285	-0.959885	-1.366620
H	2.273247	-4.625290	-0.616984
H	-2.756006	1.650255	1.776637
H	-2.386985	-1.028671	-1.547108
H	-4.243405	0.178707	-2.183833
H	-4.617333	0.325540	2.085239
H	-6.682066	0.081843	-2.390236
H	-7.056684	0.261595	1.869456
H	-8.111983	0.131193	-0.367630

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	1.407171
O1	H37	0.963908
O2	C8	1.393304
O2	C12	1.362069
N3	C8	1.454786
N3	N4	1.335608
N3	C13	1.334224
N4	C16	1.307448
N5	C16	1.345959
N5	C13	1.311685
C6	C7	1.547272
C6	C10	1.532259
C6	C9	1.530413
C6	C11	1.529915
C7	C8	1.533787
C7	H26	1.095317
C8	H27	1.092917
C9	H29	1.092572
C9	H30	1.091546
C9	H28	1.089089
C10	H32	1.092425
C10	H31	1.091274
C10	H33	1.090137
C11	H35	1.092599
C11	H34	1.091546
C11	H36	1.091129
C12	C14	1.391349
C12	C15	1.388838
C13	H38	1.077310
C14	C18	1.381628
C14	H39	1.082454
C15	C19	1.388120
C15	H40	1.081132
C16	H41	1.078385
C17	C20	1.476002
C17	C18	1.397278
C17	C19	1.392220
C18	H42	1.082536
C19	H43	1.082375
C20	C21	1.396533
C20	C22	1.396452
C21	C23	1.386842
C21	H44	1.082851
C22	C24	1.386923
C22	H45	1.082829
C23	C25	1.388435
C23	H46	1.082120
C24	C25	1.388435
C24	H47	1.082160
C25	H48	1.081967

Solvation input


CPCM Dielectric	-0.03329628Eh
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	-1090.77678609	Eh
Nuclear Repulsion	2140.29326234	Eh
Electronic Energy	-3231.07004843	Eh
One Electron Energy	-5732.94901287	Eh
Two Electron Energy	2501.87896444	Eh
Potential Energy	-2176.80372964	Eh
Kinetic Energy	1086.02694356	Eh
Virial Ratio	2.00437360
Dispersion correction	-0.024260835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.06569	-14.43725	-0.37156
y	16.56098	-14.59820	1.96278
z	-6.88039	6.32113	-0.55926
μ [Debye]			5.27284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77678609	Eh
Final Single Point Energy	-1090.80104692
CPCM Dielectric	-0.03329628	Eh
Nuclear Repulsion	2140.29326234	Eh
Dispersion correction	-0.024260835	Eh

Report data

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