bitertanol_RR_CONF20_water

Title:	bitertanol_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210563
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_RR_CONF20_water
O	-3.874020	-0.642830	-1.530116
O	-1.088353	-0.943772	-0.720902
N	-2.116946	1.069490	-0.191217
N	-2.121058	1.972639	0.796856
N	-2.065967	2.993591	-1.197203
C	-4.474860	-1.103601	0.824358
C	-3.396223	-1.087308	-0.282195
C	-2.082285	-0.356910	0.076420
C	-4.939705	0.293209	1.238466
C	-5.678069	-1.890911	0.295293
C	-3.928316	-1.838718	2.050690
C	0.227788	-0.690568	-0.467955
C	-2.070852	1.695406	-1.373978
C	0.700480	0.081285	0.585422
C	1.129908	-1.281928	-1.347996
C	-2.102138	3.105338	0.146236
C	2.989842	-0.340290	-0.114219
C	2.068832	0.246743	0.748869
C	2.488537	-1.108823	-1.168076
C	4.441610	-0.159282	0.079909
C	5.307564	-0.078925	-1.012767
C	4.985645	-0.065589	1.363018
C	6.672102	0.087842	-0.828320
C	6.349345	0.105310	1.547538
C	7.199686	0.181713	0.452520
H	-3.102777	-2.131699	-0.432708
H	-1.857970	-0.465576	1.139678
H	-5.312282	0.886215	0.398877
H	-5.766759	0.209327	1.945257
H	-4.155632	0.867364	1.729591
H	-5.392163	-2.891799	-0.033521
H	-6.170362	-1.393461	-0.540692
H	-6.422530	-2.005709	1.083784
H	-3.109852	-1.308549	2.540068
H	-3.570325	-2.838885	1.794566
H	-4.715049	-1.955476	2.798160
H	-4.413508	0.146990	-1.412019
H	-2.022660	1.188384	-2.323554
H	0.041092	0.572335	1.286889
H	0.761643	-1.889255	-2.164859
H	-2.107693	4.052409	0.661945
H	2.411428	0.869809	1.564669
H	3.167285	-1.601141	-1.852727
H	4.913424	-0.128502	-2.020117
H	4.341781	-0.145999	2.229977
H	7.323810	0.152250	-1.689831
H	6.748554	0.170099	2.551271
H	8.264044	0.312575	0.596196

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	1.408246
O1	H37	0.963748
O2	C8	1.402865
O2	C12	1.363936
N3	C8	1.451705
N3	C13	1.338962
N3	N4	1.338650
N4	C16	1.306396
N5	C16	1.348564
N5	C13	1.310175
C6	C7	1.545375
C6	C10	1.532148
C6	C11	1.530685
C6	C9	1.529263
C7	C8	1.545483
C7	H26	1.095225
C8	H27	1.092082
C9	H28	1.093334
C9	H29	1.091150
C9	H30	1.088866
C10	H31	1.091622
C10	H33	1.090467
C10	H32	1.090266
C11	H35	1.092745
C11	H36	1.091464
C11	H34	1.091079
C12	C15	1.392120
C12	C14	1.388812
C13	H38	1.077538
C14	C18	1.387976
C14	H39	1.080731
C15	C19	1.381379
C15	H40	1.082465
C16	H41	1.078392
C17	C20	1.475832
C17	C19	1.397342
C17	C18	1.392045
C18	H42	1.082180
C19	H43	1.082508
C20	C22	1.396825
C20	C21	1.396522
C21	C23	1.387010
C21	H44	1.082847
C22	C24	1.386698
C22	H45	1.082887
C23	C25	1.388419
C23	H46	1.082161
C24	C25	1.388518
C24	H47	1.082148
C25	H48	1.081955

Solvation input


CPCM Dielectric	-0.03330168Eh
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	-1090.77310962	Eh
Nuclear Repulsion	2135.90908527	Eh
Electronic Energy	-3226.68219488	Eh
One Electron Energy	-5724.55304197	Eh
Two Electron Energy	2497.87084709	Eh
Potential Energy	-2176.77509755	Eh
Kinetic Energy	1086.00198794	Eh
Virial Ratio	2.00439329
Dispersion correction	-0.024287053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19115	18.68780	-0.50335
y	-8.69292	7.78033	-0.91258
z	9.24254	-8.26522	0.97732
μ [Debye]			3.63159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77310962	Eh
Final Single Point Energy	-1090.79739667
CPCM Dielectric	-0.03330168	Eh
Nuclear Repulsion	2135.90908527	Eh
Dispersion correction	-0.024287053	Eh

Report data

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