bitertanol_RS_CONF62_octanol

Title:	bitertanol_RS_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210449
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_CONF62_octanol
O	3.069551	2.135338	1.107489
O	1.095032	0.449544	0.962670
N	2.184030	-1.125205	-0.336382
N	2.552541	-2.012097	0.591446
N	2.095030	-3.043647	-1.342564
C	4.556555	1.054865	-0.397210
C	3.376124	0.869172	0.583233
C	2.079428	0.280120	-0.020826
C	4.215685	2.043731	-1.514143
C	5.738762	1.604392	0.410811
C	5.003815	-0.270732	-1.018500
C	-0.226786	0.361258	0.666601
C	1.905345	-1.757267	-1.483154
C	-0.755859	0.247686	-0.612870
C	-1.087161	0.409423	1.760675
C	2.485988	-3.145525	-0.054775
C	-3.008011	0.226846	0.297190
C	-2.132180	0.178559	-0.782732
C	-2.454385	0.349613	1.573836
C	-4.468974	0.150106	0.101571
C	-5.019720	-0.735932	-0.826196
C	-5.333315	0.960746	0.839543
C	-6.392501	-0.809600	-1.009887
C	-6.706110	0.887457	0.655448
C	-7.241865	0.001667	-0.269693
H	3.704326	0.183385	1.377696
H	1.820487	0.802093	-0.946513
H	3.398326	1.696898	-2.151067
H	3.943551	3.026765	-1.129117
H	5.080716	2.178980	-2.166803
H	5.528663	2.579031	0.849593
H	6.612482	1.717083	-0.234158
H	6.019316	0.925729	1.220291
H	5.153260	-1.050359	-0.268804
H	5.959341	-0.127929	-1.526951
H	4.313352	-0.648939	-1.771958
H	2.496341	2.027715	1.873113
H	1.591193	-1.245577	-2.379983
H	-0.136721	0.233309	-1.498423
H	-0.678200	0.490441	2.760048
H	2.725742	-4.084934	0.418449
H	-2.519754	0.107108	-1.791276
H	-3.098141	0.374485	2.444259
H	-4.371959	-1.391088	-1.395975
H	-4.931113	1.672651	1.550013
H	-6.799412	-1.509814	-1.728206
H	-7.358374	1.530777	1.232171
H	-8.313180	-0.056048	-0.412520

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	1.404282
O1	H37	0.962462
O2	C8	1.401786
O2	C12	1.357444
N3	C8	1.444111
N3	C13	1.338751
N3	N4	1.335381
N4	C16	1.306403
N5	C16	1.349677
N5	C13	1.307868
C6	C7	1.545693
C6	C10	1.533783
C6	C11	1.530768
C6	C9	1.530225
C7	C8	1.547026
C7	H26	1.099633
C8	H27	1.093802
C9	H28	1.092722
C9	H30	1.092033
C9	H29	1.090256
C10	H33	1.092956
C10	H32	1.091820
C10	H31	1.089308
C11	H34	1.091877
C11	H35	1.091762
C11	H36	1.089715
C12	C15	1.392682
C12	C14	1.389195
C13	H38	1.079268
C14	C18	1.388485
C14	H39	1.080621
C15	C19	1.381227
C15	H40	1.082848
C16	H41	1.078848
C17	C20	1.475998
C17	C19	1.396925
C17	C18	1.391274
C18	H42	1.082811
C19	H43	1.082902
C20	C21	1.396115
C20	C22	1.396003
C21	C23	1.386974
C21	H44	1.083269
C22	C24	1.387021
C22	H45	1.083209
C23	C25	1.388330
C23	H46	1.082524
C24	C25	1.388360
C24	H47	1.082552
C25	H48	1.082334

Solvation input


CPCM Dielectric	-0.03090784Eh
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	-1090.78396984	Eh
Nuclear Repulsion	2131.18764302	Eh
Electronic Energy	-3221.97161286	Eh
One Electron Energy	-5714.96451295	Eh
Two Electron Energy	2492.99290009	Eh
Potential Energy	-2176.78171585	Eh
Kinetic Energy	1085.99774601	Eh
Virial Ratio	2.00440721
Dispersion correction	-0.024180800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.19499	-19.44689	-0.25190
y	8.90430	-8.12844	0.77586
z	-5.23273	4.82551	-0.40722
μ [Debye]			2.31741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78396984	Eh
Final Single Point Energy	-1090.80815064
CPCM Dielectric	-0.03090784	Eh
Nuclear Repulsion	2131.18764302	Eh
Dispersion correction	-0.024180800	Eh

Report data

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