bitertanol_RS_CONF65_water

Title:	bitertanol_RS_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210387
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_CONF65_water
O	3.181007	2.013812	1.361772
O	1.101501	0.465706	1.043928
N	2.105664	-1.009596	-0.431449
N	2.394678	-2.035530	0.374844
N	1.978098	-2.761013	-1.708654
C	4.613006	0.977005	-0.234646
C	3.410071	0.783283	0.716359
C	2.086027	0.350162	0.049685
C	4.993272	-0.320674	-0.953896
C	4.346604	2.064933	-1.276811
C	5.813722	1.389038	0.625481
C	-0.219497	0.379941	0.727564
C	1.855240	-1.459408	-1.663868
C	-0.738686	0.491539	-0.556104
C	-1.082549	0.187616	1.802291
C	2.306636	-3.056692	-0.434507
C	-2.991504	0.214891	0.310921
C	-2.110891	0.408037	-0.749768
C	-2.446013	0.111447	1.592961
C	-4.448101	0.119223	0.091877
C	-5.228345	-0.751301	0.855814
C	-5.081039	0.893782	-0.882480
C	-6.597344	-0.843049	0.653855
C	-6.449898	0.800431	-1.086031
C	-7.214747	-0.067657	-0.318333
H	3.680824	0.006080	1.444691
H	1.870605	0.991212	-0.809924
H	5.079967	-1.164365	-0.266768
H	4.297648	-0.592901	-1.746736
H	5.966098	-0.194022	-1.432202
H	4.120944	3.030240	-0.823366
H	3.523924	1.809149	-1.948930
H	5.230741	2.199726	-1.903228
H	5.663540	2.343161	1.128327
H	6.703020	1.484916	-0.000112
H	6.031486	0.637144	1.388055
H	2.568595	1.871538	2.091177
H	1.605833	-0.812243	-2.490390
H	-0.114188	0.652983	-1.423167
H	-0.681620	0.108720	2.804655
H	2.485016	-4.063462	-0.091366
H	-2.487674	0.478411	-1.762053
H	-3.094045	-0.016243	2.450551
H	-4.761434	-1.379562	1.603954
H	-4.505010	1.592006	-1.477041
H	-7.181482	-1.528886	1.253386
H	-6.920854	1.414716	-1.842240
H	-8.282671	-0.139309	-0.476563

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	1.408272
O1	H37	0.962976
O2	C8	1.403980
O2	C12	1.361058
N3	C8	1.442504
N3	N4	1.336480
N3	C13	1.335627
N4	C16	1.305976
N5	C16	1.348634
N5	C13	1.308157
C6	C7	1.545636
C6	C11	1.533398
C6	C9	1.531631
C6	C10	1.529923
C7	C8	1.544390
C7	H26	1.099008
C8	H27	1.093746
C9	H28	1.091547
C9	H30	1.091425
C9	H29	1.089310
C10	H32	1.092690
C10	H33	1.091909
C10	H31	1.090116
C11	H36	1.092833
C11	H35	1.091517
C11	H34	1.088926
C12	C15	1.391720
C12	C14	1.389178
C13	H38	1.078965
C14	C18	1.388317
C14	H39	1.080676
C15	C19	1.381541
C15	H40	1.082452
C16	H41	1.078495
C17	C20	1.476078
C17	C19	1.397100
C17	C18	1.392065
C18	H42	1.082423
C19	H43	1.082456
C20	C21	1.396493
C20	C22	1.396397
C21	C23	1.386854
C21	H44	1.082789
C22	C24	1.387055
C22	H45	1.082972
C23	C25	1.388369
C23	H46	1.082140
C24	C25	1.388500
C24	H47	1.082126
C25	H48	1.081958

Solvation input


CPCM Dielectric	-0.03618671Eh
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	-1090.77453416	Eh
Nuclear Repulsion	2135.42932847	Eh
Electronic Energy	-3226.20386263	Eh
One Electron Energy	-5723.53749061	Eh
Two Electron Energy	2497.33362798	Eh
Potential Energy	-2176.79149999	Eh
Kinetic Energy	1086.01696583	Eh
Virial Ratio	2.00438075
Dispersion correction	-0.024271168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75020	-19.98896	-0.23875
y	8.24262	-7.43324	0.80938
z	-4.07649	3.70485	-0.37164
μ [Debye]			2.34373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77453416	Eh
Final Single Point Energy	-1090.79880533
CPCM Dielectric	-0.03618671	Eh
Nuclear Repulsion	2135.42932847	Eh
Dispersion correction	-0.024271168	Eh

Report data

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