bitertanol_RR_CONF52_octanol

Title:	bitertanol_RR_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210600
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_CONF52_octanol
O	-4.576603	0.481621	0.188900
O	-1.270406	-0.448146	-0.766303
N	-2.235049	1.634441	-0.433269
N	-2.161700	2.642855	0.437432
N	-2.398042	3.421866	-1.646478
C	-3.759079	-1.707395	0.683197
C	-3.570158	-0.430262	-0.168140
C	-2.193985	0.251188	0.007459
C	-2.647105	-2.729773	0.435206
C	-3.806627	-1.380873	2.177866
C	-5.090079	-2.343000	0.268805
C	0.058602	-0.369636	-0.487072
C	-2.379903	2.111720	-1.674447
C	0.629111	0.525759	0.409064
C	0.867851	-1.271291	-1.171894
C	-2.263375	3.694546	-0.333075
C	2.829668	-0.395914	-0.054055
C	2.001471	0.499558	0.616698
C	2.232448	-1.279044	-0.957053
C	4.287187	-0.408272	0.177509
C	5.177450	-0.624521	-0.876019
C	4.810864	-0.201661	1.455360
C	6.547226	-0.632697	-0.659100
C	6.180589	-0.207476	1.671953
C	7.055311	-0.423002	0.615683
H	-3.653715	-0.716286	-1.226724
H	-1.912555	0.290735	1.063753
H	-1.682504	-2.422388	0.840936
H	-2.905750	-3.669225	0.928397
H	-2.512321	-2.948415	-0.625676
H	-4.635968	-0.721587	2.434026
H	-2.886191	-0.914941	2.536863
H	-3.933621	-2.300087	2.753233
H	-5.938153	-1.685074	0.458370
H	-5.260666	-3.265801	0.826729
H	-5.096508	-2.600543	-0.793330
H	-4.821098	1.010756	-0.575257
H	-2.457324	1.487100	-2.550934
H	0.044068	1.262899	0.942436
H	0.420508	-1.974424	-1.863153
H	-2.231795	4.696869	0.064780
H	2.427058	1.219927	1.303797
H	2.836372	-2.005972	-1.485595
H	4.800225	-0.766572	-1.881348
H	4.143083	-0.055405	2.295547
H	7.219620	-0.794169	-1.491943
H	6.564303	-0.051002	2.672003
H	8.124316	-0.427593	0.784736

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	1.404258
O1	H37	0.961092
O2	C8	1.393117
O2	C12	1.360293
N3	C8	1.452349
N3	C13	1.337647
N3	N4	1.334316
N4	C16	1.307698
N5	C16	1.348153
N5	C13	1.310570
C6	C7	1.546459
C6	C11	1.532082
C6	C9	1.530765
C6	C10	1.530658
C7	C8	1.545659
C7	H26	1.099723
C8	H27	1.093857
C9	H29	1.092110
C9	H30	1.091532
C9	H28	1.090668
C10	H32	1.092325
C10	H33	1.091847
C10	H31	1.089992
C11	H36	1.092932
C11	H35	1.091760
C11	H34	1.089968
C12	C15	1.391706
C12	C14	1.389342
C13	H38	1.079061
C14	C18	1.388226
C14	H39	1.081728
C15	C19	1.381427
C15	H40	1.082751
C16	H41	1.078859
C17	C20	1.475851
C17	C19	1.397138
C17	C18	1.392009
C18	H42	1.082664
C19	H43	1.082823
C20	C22	1.396363
C20	C21	1.396157
C21	C23	1.386869
C21	H44	1.083127
C22	C24	1.386756
C22	H45	1.083160
C23	C25	1.388234
C23	H46	1.082504
C24	C25	1.388271
C24	H47	1.082507
C25	H48	1.082299

Solvation input


CPCM Dielectric	-0.03013431Eh
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	-1090.78483381	Eh
Nuclear Repulsion	2135.09525705	Eh
Electronic Energy	-3225.88009085	Eh
One Electron Energy	-5722.75386161	Eh
Two Electron Energy	2496.87377076	Eh
Potential Energy	-2176.78929850	Eh
Kinetic Energy	1086.00446470	Eh
Virial Ratio	2.00440180
Dispersion correction	-0.024309506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.75106	12.81473	0.06367
y	-16.42417	15.08568	-1.33849
z	6.87765	-7.24612	-0.36847
μ [Debye]			3.53244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78483381	Eh
Final Single Point Energy	-1090.80914331
CPCM Dielectric	-0.03013431	Eh
Nuclear Repulsion	2135.09525705	Eh
Dispersion correction	-0.024309506	Eh

Report data

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