bitertanol_RS_CONF63_water

Title:	bitertanol_RS_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210389
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_CONF63_water
O	3.995704	0.128325	1.272776
O	1.349099	0.405070	0.627933
N	2.245734	-1.626714	-0.051421
N	2.368180	-2.473400	-1.077141
N	2.260500	-3.592982	0.862612
C	3.813421	1.874647	-0.460619
C	3.633367	0.390047	-0.062016
C	2.236080	-0.186812	-0.267234
C	5.321405	2.154233	-0.463555
C	3.281772	2.098283	-1.877117
C	3.142670	2.854454	0.502178
C	0.007951	0.315039	0.409396
C	2.188361	-2.304015	1.096255
C	-0.789616	1.072451	1.262068
C	-0.583997	-0.460133	-0.580200
C	2.374437	-3.635638	-0.478279
C	-2.782993	0.289641	0.130687
C	-2.163568	1.057876	1.119826
C	-1.966588	-0.463765	-0.707602
C	-4.251228	0.280225	-0.018459
C	-4.932107	-0.893187	-0.348951
C	-4.993808	1.447755	0.168521
C	-6.312368	-0.898861	-0.485813
C	-6.374000	1.442008	0.032035
C	-7.039840	0.268451	-0.295246
H	4.265827	-0.187556	-0.752078
H	1.934414	-0.043093	-1.308182
H	5.765596	2.056993	0.529281
H	5.854093	1.478896	-1.137156
H	5.517914	3.174162	-0.797887
H	3.568891	3.088724	-2.234040
H	2.192391	2.049444	-1.929527
H	3.684619	1.369772	-2.585205
H	2.055315	2.815390	0.458595
H	3.437111	3.874357	0.246338
H	3.446006	2.681650	1.535130
H	4.954259	0.076934	1.324946
H	2.080139	-1.842549	2.063524
H	-0.328981	1.669161	2.038958
H	-0.008353	-1.065370	-1.266578
H	2.457763	-4.555685	-1.034628
H	-2.761911	1.643893	1.805673
H	-2.404521	-1.061595	-1.496638
H	-4.383154	-1.817287	-0.481089
H	-4.489097	2.376605	0.403450
H	-6.821202	-1.820789	-0.735212
H	-6.929028	2.359818	0.175468
H	-8.116710	0.263275	-0.399587

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	1.407642
O1	H37	0.961348
O2	C8	1.392258
O2	C12	1.361816
N3	C8	1.456017
N3	N4	1.335654
N3	C13	1.333862
N4	C16	1.307468
N5	C16	1.346399
N5	C13	1.311956
C6	C7	1.547689
C6	C9	1.533686
C6	C10	1.529422
C6	C11	1.528694
C7	C8	1.525546
C7	H26	1.099917
C8	H27	1.093266
C9	H29	1.092509
C9	H28	1.092009
C9	H30	1.091169
C10	H33	1.092887
C10	H32	1.091734
C10	H31	1.091240
C11	H35	1.091949
C11	H36	1.090350
C11	H34	1.088929
C12	C14	1.391702
C12	C15	1.389458
C13	H38	1.077159
C14	C18	1.381372
C14	H39	1.082500
C15	C19	1.388453
C15	H40	1.081107
C16	H41	1.078403
C17	C20	1.475821
C17	C18	1.397236
C17	C19	1.391713
C18	H42	1.082505
C19	H43	1.082480
C20	C21	1.396323
C20	C22	1.396250
C21	C23	1.387041
C21	H44	1.082945
C22	C24	1.386936
C22	H45	1.082907
C23	C25	1.388578
C23	H46	1.082157
C24	C25	1.388413
C24	H47	1.082130
C25	H48	1.081926

Solvation input


CPCM Dielectric	-0.03439790Eh
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	-1090.77548400	Eh
Nuclear Repulsion	2140.51928750	Eh
Electronic Energy	-3231.29477151	Eh
One Electron Energy	-5734.06838187	Eh
Two Electron Energy	2502.77361036	Eh
Potential Energy	-2176.80711689	Eh
Kinetic Energy	1086.03163288	Eh
Virial Ratio	2.00436806
Dispersion correction	-0.024129444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.00718	-13.30531	0.70187
y	17.40061	-15.87196	1.52865
z	-5.53567	4.83563	-0.70004
μ [Debye]			4.63100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.775484	Eh
Final Single Point Energy	-1090.79961345
CPCM Dielectric	-0.0343979	Eh
Nuclear Repulsion	2140.5192875	Eh
Dispersion correction	-0.024129444	Eh

Report data

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