bitertanol_RR_CONF10_octanol

Title:	bitertanol_RR_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210633
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF10_octanol
O	-4.573963	0.493986	-0.275712
O	-1.251545	-0.596984	-0.700798
N	-2.145656	1.517357	-0.354014
N	-2.277411	2.478317	0.561336
N	-2.178487	3.356884	-1.493488
C	-3.943818	-1.696824	0.630246
C	-3.582508	-0.497631	-0.278843
C	-2.194084	0.121194	0.031268
C	-4.235103	-1.240163	2.062802
C	-5.197033	-2.361611	0.054877
C	-2.816962	-2.731575	0.659686
C	0.074460	-0.481792	-0.416996
C	-2.100612	2.050801	-1.577220
C	0.915606	-1.302834	-1.162349
C	0.614030	0.379601	0.530060
C	-2.290013	3.564795	-0.166879
C	2.851335	-0.387207	-0.031003
C	2.282234	-1.251784	-0.969735
C	1.990260	0.415227	0.711970
C	4.314337	-0.314253	0.151438
C	5.174217	-0.414600	-0.944185
C	4.874040	-0.133019	1.417691
C	6.548835	-0.335005	-0.779508
C	6.248652	-0.050604	1.582193
C	7.092557	-0.150986	0.484441
H	-3.534078	-0.856357	-1.313125
H	-1.981536	0.106110	1.105647
H	-3.398002	-0.706639	2.518984
H	-5.118452	-0.601378	2.135340
H	-4.434490	-2.106672	2.695490
H	-6.042517	-1.674379	0.005130
H	-5.499592	-3.208695	0.674119
H	-5.017834	-2.742167	-0.953654
H	-2.527673	-3.055146	-0.341607
H	-3.152185	-3.617964	1.201944
H	-1.921184	-2.374160	1.170544
H	-4.745812	0.789371	0.625492
H	-2.000768	1.470160	-2.480640
H	0.492488	-1.983842	-1.890055
H	0.002542	1.047609	1.121237
H	-2.374274	4.545587	0.274593
H	2.913142	-1.912305	-1.551246
H	2.390656	1.115142	1.434461
H	4.767067	-0.533098	-1.940821
H	4.232850	-0.074909	2.288701
H	7.196043	-0.407094	-1.644240
H	6.661335	0.085703	2.573603
H	8.165271	-0.086002	0.612807

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	1.402247
O1	H37	0.963822
O2	C8	1.392868
O2	C12	1.360920
N3	C8	1.449158
N3	C13	1.335224
N3	N4	1.333668
N4	C16	1.308010
N5	C16	1.347426
N5	C13	1.311079
C6	C7	1.547595
C6	C9	1.531536
C6	C10	1.530862
C6	C11	1.530157
C7	C8	1.551398
C7	H26	1.095796
C8	H27	1.095306
C9	H29	1.092526
C9	H28	1.092469
C9	H30	1.091278
C10	H33	1.092735
C10	H32	1.092041
C10	H31	1.090691
C11	H35	1.091835
C11	H36	1.091393
C11	H34	1.091318
C12	C14	1.391829
C12	C15	1.389262
C13	H38	1.078555
C14	C18	1.381079
C14	H39	1.082754
C15	C19	1.388657
C15	H40	1.081500
C16	H41	1.078865
C17	C20	1.476137
C17	C18	1.397350
C17	C19	1.391891
C18	H42	1.082815
C19	H43	1.082678
C20	C21	1.396371
C20	C22	1.396248
C21	C23	1.386733
C21	H44	1.083096
C22	C24	1.386871
C22	H45	1.083125
C23	C25	1.388187
C23	H46	1.082514
C24	C25	1.388277
C24	H47	1.082488
C25	H48	1.082320

Solvation input


CPCM Dielectric	-0.02910862Eh
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	-1090.78487150	Eh
Nuclear Repulsion	2135.04950688	Eh
Electronic Energy	-3225.83437838	Eh
One Electron Energy	-5722.60233039	Eh
Two Electron Energy	2496.76795201	Eh
Potential Energy	-2176.78977529	Eh
Kinetic Energy	1086.00490379	Eh
Virial Ratio	2.00440142
Dispersion correction	-0.024285914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.05690	14.20784	0.15094
y	-15.86682	14.26873	-1.59809
z	7.87302	-6.96160	0.91142
μ [Debye]			4.69192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7848715	Eh
CPCM Dielectric	-0.02910862	Eh
Nuclear Repulsion	2135.04950688	Eh
Dispersion correction	-0.024285914	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License