bitertanol_RS_CONF76_octanol

Title:	bitertanol_RS_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210437
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF76_octanol
O	3.922894	0.337207	1.366800
O	1.307983	0.353051	0.596353
N	2.260310	-1.671716	-0.065171
N	2.626785	-2.188050	1.113050
N	2.245769	-3.818643	-0.367295
C	3.822865	1.808623	-0.522112
C	3.615047	0.370289	0.001063
C	2.223924	-0.231906	-0.270592
C	2.987898	2.854067	0.220341
C	5.307559	2.146020	-0.338262
C	3.499280	1.868722	-2.016132
C	-0.028359	0.288518	0.366599
C	2.042965	-2.658508	-0.939643
C	-0.818764	0.986893	1.276380
C	-0.632718	-0.393289	-0.681707
C	2.600333	-3.475745	0.886308
C	-2.822592	0.313916	0.095572
C	-2.192381	0.999688	1.137095
C	-2.016240	-0.376504	-0.803389
C	-4.292023	0.323595	-0.042652
C	-5.020914	1.494877	0.171311
C	-4.986555	-0.837507	-0.386386
C	-6.402088	1.504704	0.046115
C	-6.367971	-0.827841	-0.510890
C	-7.081828	0.343134	-0.294825
H	4.305820	-0.265340	-0.577392
H	1.958824	-0.090931	-1.322384
H	3.292119	3.854519	-0.095555
H	1.921093	2.768507	0.014963
H	3.126858	2.800475	1.300345
H	5.527486	3.126622	-0.764711
H	5.951436	1.420128	-0.841178
H	5.596441	2.176013	0.712363
H	4.029215	1.099396	-2.583542
H	3.798602	2.834930	-2.426001
H	2.432373	1.763033	-2.223697
H	3.805224	-0.565396	1.694184
H	1.749669	-2.486777	-1.963836
H	-0.348336	1.515790	2.095779
H	-0.066197	-0.934839	-1.425255
H	2.845923	-4.194767	1.652047
H	-2.783896	1.538044	1.867046
H	-2.463523	-0.904004	-1.636615
H	-4.503895	2.414249	0.418089
H	-4.446186	-1.764374	-0.535971
H	-6.947561	2.425480	0.208814
H	-6.888542	-1.741286	-0.768718
H	-8.159876	0.350327	-0.390489

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	1.400393
O1	H37	0.967326
O2	C8	1.390222
O2	C12	1.357483
N3	C8	1.454845
N3	N4	1.337576
N3	C13	1.336300
N4	C16	1.307773
N5	C16	1.347151
N5	C13	1.309437
C6	C7	1.544573
C6	C10	1.533608
C6	C9	1.530150
C6	C11	1.529841
C7	C8	1.540019
C7	H26	1.102634
C8	H27	1.093809
C9	H28	1.092357
C9	H30	1.090225
C9	H29	1.089758
C10	H32	1.092896
C10	H31	1.091699
C10	H33	1.090030
C11	H34	1.092999
C11	H36	1.092037
C11	H35	1.091396
C12	C14	1.392900
C12	C15	1.388905
C13	H38	1.079113
C14	C18	1.380720
C14	H39	1.082797
C15	C19	1.388964
C15	H40	1.080318
C16	H41	1.078732
C17	C20	1.475950
C17	C18	1.397218
C17	C19	1.391048
C18	H42	1.082841
C19	H43	1.082859
C20	C21	1.396053
C20	C22	1.395953
C21	C23	1.386871
C21	H44	1.083260
C22	C24	1.387049
C22	H45	1.083262
C23	C25	1.388356
C23	H46	1.082516
C24	C25	1.388329
C24	H47	1.082521
C25	H48	1.082308

Solvation input


CPCM Dielectric	-0.03140061Eh
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	-1090.78595179	Eh
Nuclear Repulsion	2136.56386117	Eh
Electronic Energy	-3227.34981295	Eh
One Electron Energy	-5725.74207201	Eh
Two Electron Energy	2498.39225906	Eh
Potential Energy	-2176.79609719	Eh
Kinetic Energy	1086.01014540	Eh
Virial Ratio	2.00439757
Dispersion correction	-0.023864449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.09625	-13.42046	-0.32422
y	16.12105	-15.71182	0.40923
z	-7.21716	5.65231	-1.56485
μ [Debye]			4.19307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78595179	Eh
CPCM Dielectric	-0.03140061	Eh
Nuclear Repulsion	2136.56386117	Eh
Dispersion correction	-0.023864449	Eh

Report data

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