bitertanol_RS_CONF2_octanol

Title:	bitertanol_RS_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210459
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_CONF2_octanol
O	3.971420	0.186044	1.346925
O	1.354834	0.445644	0.579199
N	2.192817	-1.626803	-0.083121
N	2.110408	-2.452083	-1.130580
N	2.208694	-3.614305	0.777789
C	3.949704	1.766667	-0.552423
C	3.654325	0.346747	-0.011118
C	2.242293	-0.187732	-0.287874
C	3.674210	1.806584	-2.056736
C	3.143462	2.870548	0.136075
C	5.441671	2.034720	-0.325614
C	0.011998	0.362572	0.374662
C	2.255440	-2.332849	1.051218
C	-0.775008	1.079994	1.270785
C	-0.592328	-0.367744	-0.641133
C	2.124618	-3.631592	-0.567220
C	-2.783606	0.329602	0.145018
C	-2.151473	1.062354	1.152441
C	-1.977044	-0.376185	-0.742592
C	-4.255104	0.295696	0.033427
C	-4.919335	-0.892226	-0.277727
C	-5.017125	1.446509	0.242887
C	-6.302363	-0.928988	-0.374013
C	-6.400317	1.409772	0.146548
C	-7.049280	0.221737	-0.161316
H	4.323888	-0.329903	-0.553760
H	1.979922	-0.038375	-1.338452
H	2.610037	1.751928	-2.294686
H	4.040254	2.743129	-2.481323
H	4.177504	0.993380	-2.585602
H	3.496625	3.845800	-0.205331
H	3.260541	2.866112	1.222499
H	2.077864	2.821545	-0.086040
H	5.699670	2.065171	0.733577
H	5.723003	2.997254	-0.757404
H	6.064643	1.270666	-0.797279
H	3.443554	0.795378	1.875398
H	2.318557	-1.890164	2.031428
H	-0.304031	1.644534	2.065784
H	-0.024706	-0.938633	-1.363192
H	2.069838	-4.539772	-1.147112
H	-2.741494	1.612037	1.875119
H	-2.426258	-0.940522	-1.550174
H	-4.353401	-1.804191	-0.423668
H	-4.526300	2.386167	0.465439
H	-6.797641	-1.862562	-0.608434
H	-6.971932	2.314919	0.307085
H	-8.128701	0.192978	-0.234971

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	1.403800
O1	H37	0.963958
O2	C8	1.393041
O2	C12	1.360862
N3	C8	1.454406
N3	C13	1.337590
N3	N4	1.336057
N4	C16	1.307218
N5	C16	1.347745
N5	C13	1.311136
C6	C7	1.548042
C6	C11	1.532730
C6	C10	1.530558
C6	C9	1.529852
C7	C8	1.534958
C7	H26	1.095733
C8	H27	1.093097
C9	H30	1.092843
C9	H28	1.091820
C9	H29	1.091503
C10	H32	1.092723
C10	H31	1.091970
C10	H33	1.089603
C11	H36	1.092859
C11	H35	1.091816
C11	H34	1.090585
C12	C14	1.391801
C12	C15	1.389392
C13	H38	1.077388
C14	C18	1.381656
C14	H39	1.082843
C15	C19	1.388454
C15	H40	1.081424
C16	H41	1.078919
C17	C20	1.476113
C17	C18	1.396932
C17	C19	1.391592
C18	H42	1.082839
C19	H43	1.082801
C20	C21	1.396130
C20	C22	1.396037
C21	C23	1.386863
C21	H44	1.083171
C22	C24	1.387030
C22	H45	1.083234
C23	C25	1.388270
C23	H46	1.082504
C24	C25	1.388294
C24	H47	1.082500
C25	H48	1.082313

Solvation input


CPCM Dielectric	-0.02774912Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78701003	Eh
Nuclear Repulsion	2138.42550401	Eh
Electronic Energy	-3229.21251404	Eh
One Electron Energy	-5729.23040346	Eh
Two Electron Energy	2500.01788942	Eh
Potential Energy	-2176.79147142	Eh
Kinetic Energy	1086.00446139	Eh
Virial Ratio	2.00440380
Dispersion correction	-0.024247297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.02609	-14.28658	-0.26049
y	17.05004	-15.16767	1.88237
z	-5.55684	5.24331	-0.31353
μ [Debye]			4.89551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78701003	Eh
Final Single Point Energy	-1090.81125733
CPCM Dielectric	-0.02774912	Eh
Nuclear Repulsion	2138.42550401	Eh
Dispersion correction	-0.024247297	Eh

Report data

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