bitertanol_RS_CONF15_water

Title:	bitertanol_RS_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210416
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_CONF15_water
O	3.096936	2.431197	0.407994
O	1.072838	0.779929	0.823670
N	2.146536	-1.097591	-0.023103
N	1.999985	-1.852089	-1.117810
N	2.417701	-3.135589	0.673173
C	4.613553	0.817039	-0.485736
C	3.360114	1.047873	0.388493
C	2.064836	0.344644	-0.070661
C	5.096912	-0.635450	-0.417272
C	4.370036	1.199143	-1.946598
C	5.736343	1.694697	0.082820
C	-0.248248	0.607710	0.539195
C	2.394996	-1.876888	1.033922
C	-0.744463	0.038248	-0.626183
C	-1.130794	1.051804	1.519927
C	2.174370	-3.060698	-0.651104
C	-3.018238	0.331289	0.183662
C	-2.117194	-0.092975	-0.789168
C	-2.493234	0.915128	1.339705
C	-4.473157	0.151592	0.011251
C	-5.068425	0.250563	-1.248316
C	-5.289315	-0.137239	1.107309
C	-6.433201	0.061104	-1.406957
C	-6.654533	-0.322592	0.949458
C	-7.233008	-0.226705	-0.308995
H	3.594607	0.684752	1.401624
H	1.826337	0.615140	-1.102383
H	6.089604	-0.705135	-0.865537
H	5.184655	-0.991190	0.611595
H	4.464931	-1.328733	-0.970239
H	5.294706	1.091521	-2.516516
H	4.041254	2.233397	-2.053996
H	3.628405	0.558319	-2.427323
H	5.534256	2.758912	-0.026866
H	6.670508	1.483678	-0.440127
H	5.904519	1.491808	1.143213
H	2.438763	2.608533	1.088176
H	2.545114	-1.499767	2.033120
H	-0.097579	-0.328752	-1.410225
H	-0.743771	1.509935	2.421133
H	2.119430	-3.927088	-1.290731
H	-2.479859	-0.565534	-1.693003
H	-3.156327	1.285054	2.111131
H	-4.464726	0.493785	-2.113786
H	-4.853701	-0.240644	2.093235
H	-6.873585	0.145806	-2.391789
H	-7.266024	-0.552313	1.812226
H	-8.297519	-0.375302	-0.432972

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	1.408271
O1	H37	0.962958
O2	C8	1.404764
O2	C12	1.362297
N3	C8	1.445330
N3	N4	1.337583
N3	C13	1.336540
N4	C16	1.307272
N5	C16	1.348528
N5	C13	1.309574
C6	C7	1.545532
C6	C11	1.534339
C6	C9	1.532334
C6	C10	1.529517
C7	C8	1.543729
C7	H26	1.101489
C8	H27	1.092932
C9	H29	1.092162
C9	H28	1.091437
C9	H30	1.088951
C10	H33	1.091681
C10	H31	1.091514
C10	H32	1.090556
C11	H36	1.092648
C11	H35	1.091177
C11	H34	1.088772
C12	C15	1.392100
C12	C14	1.388748
C13	H38	1.078495
C14	C18	1.388587
C14	H39	1.080680
C15	C19	1.381088
C15	H40	1.082517
C16	H41	1.078319
C17	C20	1.476078
C17	C19	1.397474
C17	C18	1.392221
C18	H42	1.082477
C19	H43	1.082421
C20	C22	1.396739
C20	C21	1.396656
C21	C23	1.386966
C21	H44	1.082889
C22	C24	1.386756
C22	H45	1.082821
C23	C25	1.388541
C23	H46	1.082131
C24	C25	1.388356
C24	H47	1.082156
C25	H48	1.081959

Solvation input


CPCM Dielectric	-0.03307240Eh
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	-1090.77542862	Eh
Nuclear Repulsion	2134.09513975	Eh
Electronic Energy	-3224.87056838	Eh
One Electron Energy	-5720.74009579	Eh
Two Electron Energy	2495.86952742	Eh
Potential Energy	-2176.77636151	Eh
Kinetic Energy	1086.00093288	Eh
Virial Ratio	2.00439640
Dispersion correction	-0.024344673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98346	-20.03553	-0.05207
y	6.15396	-5.44743	0.70653
z	-4.60059	5.10328	0.50269
μ [Debye]			2.20798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77542862	Eh
Final Single Point Energy	-1090.7997733
CPCM Dielectric	-0.0330724	Eh
Nuclear Repulsion	2134.09513975	Eh
Dispersion correction	-0.024344673	Eh

Report data

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