bitertanol_RS_CONF70_water

Title:	bitertanol_RS_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210381
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_CONF70_water
O	3.862043	0.310031	1.476486
O	1.314363	0.526339	0.510690
N	2.169454	-1.569836	-0.064171
N	2.380918	-2.108112	1.143939
N	2.017236	-3.713702	-0.376187
C	3.998310	1.792019	-0.413027
C	3.653420	0.373213	0.088340
C	2.249382	-0.134012	-0.282627
C	5.478537	2.038747	-0.098118
C	3.816010	1.853556	-1.930731
C	3.167797	2.897027	0.241384
C	-0.019950	0.409762	0.280001
C	1.958265	-2.539913	-0.954718
C	-0.596126	-0.249166	-0.798889
C	-0.838852	1.027247	1.222020
C	2.275906	-3.389408	0.903640
C	-2.814306	0.300241	0.026312
C	-1.979631	-0.302521	-0.909910
C	-2.212550	0.975932	1.090499
C	-4.283295	0.228294	-0.094566
C	-5.078395	1.338277	0.196708
C	-4.911834	-0.952057	-0.495335
C	-6.459524	1.270389	0.089836
C	-6.293311	-1.020360	-0.600562
C	-7.073437	0.090530	-0.308709
H	4.338037	-0.306612	-0.443806
H	2.074086	0.009183	-1.352827
H	5.791137	3.002511	-0.503377
H	5.675028	2.057345	0.973295
H	6.117512	1.273217	-0.544426
H	4.211353	2.794450	-2.316080
H	2.768044	1.808306	-2.231977
H	4.347162	1.044744	-2.437603
H	2.121205	2.870797	-0.058678
H	3.562402	3.869089	-0.060424
H	3.209810	2.856426	1.329187
H	3.621835	-0.574924	1.784362
H	1.782501	-2.350515	-2.001795
H	-0.008049	-0.715879	-1.575764
H	-0.393028	1.541305	2.063648
H	2.392510	-4.120489	1.687385
H	-2.404469	-0.815169	-1.763553
H	-2.823272	1.451360	1.847304
H	-4.615170	2.271624	0.491594
H	-4.319602	-1.833829	-0.706461
H	-7.056331	2.145183	0.312550
H	-6.761144	-1.947981	-0.903428
H	-8.150973	0.037235	-0.390207

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	1.405157
O1	H37	0.967281
O2	C8	1.392722
O2	C12	1.359117
N3	C8	1.454545
N3	N4	1.339398
N3	C13	1.333688
N4	C16	1.307857
N5	C16	1.345375
N5	C13	1.309945
C6	C7	1.543803
C6	C9	1.533334
C6	C10	1.529851
C6	C11	1.529395
C7	C8	1.538251
C7	H26	1.101836
C8	H27	1.093875
C9	H30	1.092482
C9	H28	1.091235
C9	H29	1.089440
C10	H33	1.092345
C10	H32	1.091343
C10	H31	1.090904
C11	H35	1.091653
C11	H36	1.089371
C11	H34	1.089073
C12	C15	1.392583
C12	C14	1.389305
C13	H38	1.078487
C14	C18	1.388978
C14	H39	1.080366
C15	C19	1.380933
C15	H40	1.082290
C16	H41	1.078115
C17	C20	1.475709
C17	C19	1.396840
C17	C18	1.391588
C18	H42	1.082590
C19	H43	1.082482
C20	C21	1.396097
C20	C22	1.396032
C21	C23	1.386920
C21	H44	1.082900
C22	C24	1.387161
C22	H45	1.082975
C23	C25	1.388450
C23	H46	1.082148
C24	C25	1.388471
C24	H47	1.082163
C25	H48	1.081927

Solvation input


CPCM Dielectric	-0.03732081Eh
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	-1090.77523535	Eh
Nuclear Repulsion	2139.31945152	Eh
Electronic Energy	-3230.09468687	Eh
One Electron Energy	-5731.37265641	Eh
Two Electron Energy	2501.27796953	Eh
Potential Energy	-2176.80560214	Eh
Kinetic Energy	1086.03036679	Eh
Virial Ratio	2.00436900
Dispersion correction	-0.023837128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.72112	-14.93022	-0.20911
y	15.42302	-15.05132	0.37169
z	-6.46147	4.74954	-1.71194
μ [Debye]			4.48439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77523535	Eh
Final Single Point Energy	-1090.79907248
CPCM Dielectric	-0.03732081	Eh
Nuclear Repulsion	2139.31945152	Eh
Dispersion correction	-0.023837128	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License