bitertanol_RR_CONF51_gas

Title:	bitertanol_RR_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210653
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_RR_CONF51_gas
O	-4.595913	0.548797	0.018633
O	-1.288392	-0.642594	-0.595643
N	-2.193357	1.478556	-0.810553
N	-2.178491	2.672402	-0.213003
N	-2.260093	2.913435	-2.439717
C	-3.849144	-1.463001	1.024773
C	-3.596360	-0.424191	-0.091995
C	-2.203107	0.246075	-0.042690
C	-2.781058	-2.559423	1.039364
C	-3.901096	-0.796390	2.402548
C	-5.203486	-2.123589	0.740432
C	0.043269	-0.495814	-0.347924
C	-2.241019	1.639104	-2.143739
C	0.616844	0.603581	0.277505
C	0.848276	-1.547986	-0.771070
C	-2.218521	3.502752	-1.226187
C	2.814111	-0.410104	0.062728
C	1.990193	0.630388	0.476942
C	2.212984	-1.500064	-0.568199
C	4.272434	-0.363481	0.277745
C	4.802809	0.082857	1.487560
C	5.154802	-0.764906	-0.724604
C	6.173038	0.127353	1.689108
C	6.525114	-0.723052	-0.523440
C	7.040041	-0.276339	0.684516
H	-3.653715	-0.954876	-1.057777
H	-1.948574	0.538517	0.981005
H	-1.804979	-2.204924	1.369332
H	-3.084113	-3.342838	1.736064
H	-2.656135	-3.025640	0.060862
H	-4.132019	-1.544549	3.162950
H	-4.665181	-0.022811	2.456179
H	-2.946918	-0.347548	2.686093
H	-5.205225	-2.625036	-0.230284
H	-6.020013	-1.403935	0.749520
H	-5.416807	-2.880823	1.496630
H	-4.630294	1.084333	-0.777179
H	-2.238993	0.819434	-2.845610
H	0.032016	1.457447	0.591668
H	0.392599	-2.406793	-1.246456
H	-2.215717	4.572121	-1.086228
H	2.427412	1.505295	0.941264
H	2.820458	-2.339747	-0.881410
H	4.134467	0.374881	2.288095
H	4.764732	-1.088741	-1.681583
H	6.564510	0.469998	2.637994
H	7.193157	-1.031405	-1.316970
H	8.109933	-0.242694	0.841805

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	1.399304
O1	H37	0.959842
O2	C8	1.390034
O2	C12	1.362435
N3	C8	1.452143
N3	C13	1.343664
N3	N4	1.335124
N4	C16	1.310582
N5	C16	1.349695
N5	C13	1.308391
C6	C7	1.546026
C6	C11	1.533450
C6	C10	1.531448
C6	C9	1.530739
C7	C8	1.546881
C7	H26	1.103472
C8	H27	1.094651
C9	H29	1.091317
C9	H30	1.091068
C9	H28	1.089623
C10	H33	1.091931
C10	H31	1.091457
C10	H32	1.088635
C11	H34	1.092585
C11	H36	1.091212
C11	H35	1.088440
C12	C15	1.390739
C12	C14	1.388819
C13	H38	1.079113
C14	C18	1.388013
C14	H39	1.081577
C15	C19	1.380537
C15	H40	1.082212
C16	H41	1.078493
C17	C20	1.474826
C17	C19	1.395505
C17	C18	1.390337
C18	H42	1.082690
C19	H43	1.082679
C20	C22	1.394424
C20	C21	1.394334
C21	C23	1.385687
C21	H44	1.082966
C22	C24	1.385631
C22	H45	1.082974
C23	C25	1.387035
C23	H46	1.082146
C24	C25	1.387033
C24	H47	1.082152
C25	H48	1.081915

Total SCF energy

	Value	Units
Total Energy	-1090.75565379	Eh
Nuclear Repulsion	2135.98195437	Eh
Electronic Energy	-3226.73760816	Eh
One Electron Energy	-5723.92813802	Eh
Two Electron Energy	2497.19052986	Eh
Potential Energy	-2176.77228698	Eh
Kinetic Energy	1086.01663320	Eh
Virial Ratio	2.00436367
Dispersion correction	-0.024316290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.22468	13.46395	0.23927
y	-13.90440	13.03314	-0.87127
z	10.30781	-10.20025	0.10756
μ [Debye]			2.31279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75565379	Eh
Final Single Point Energy	-1090.77997008
Nuclear Repulsion	2135.98195437	Eh
Dispersion correction	-0.024316290	Eh

Report data

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