bitertanol_RS_CONF13_octanol

Title:	bitertanol_RS_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438657
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF13_octanol
O	3.064261	2.352349	0.618010
O	1.092905	0.637637	0.894865
N	2.180044	-1.145137	-0.115370
N	2.025663	-1.805599	-1.266748
N	2.402228	-3.235169	0.412915
C	4.582865	0.908254	-0.511350
C	3.363968	0.992521	0.436089
C	2.072908	0.296043	-0.048524
C	4.258363	1.455951	-1.902415
C	5.705810	1.749108	0.110585
C	5.106476	-0.524836	-0.641135
C	-0.230671	0.499702	0.611277
C	2.400847	-2.011825	0.880310
C	-1.100845	0.935605	1.606568
C	-0.742058	-0.033134	-0.565055
C	2.170413	-3.053664	-0.903505
C	-3.006677	0.296759	0.255921
C	-2.466563	0.834039	1.427113
C	-2.117893	-0.126318	-0.728203
C	-4.465993	0.168720	0.074927
C	-5.057164	0.383738	-1.171694
C	-5.289964	-0.180656	1.146750
C	-6.426935	0.249133	-1.341813
C	-6.660075	-0.312281	0.977467
C	-7.234949	-0.099708	-0.268102
H	3.655135	0.525310	1.391091
H	1.805288	0.638712	-1.052020
H	5.162246	1.479941	-2.514378
H	3.536279	0.835795	-2.438012
H	3.866609	2.473260	-1.864651
H	6.618205	1.642274	-0.479216
H	5.937643	1.420343	1.127008
H	5.465353	2.810616	0.149519
H	4.458874	-1.168473	-1.234220
H	5.263635	-0.995089	0.332213
H	6.073218	-0.512862	-1.148758
H	2.403450	2.437101	1.313038
H	2.546068	-1.717817	1.908020
H	-0.701538	1.362563	2.518124
H	-0.106482	-0.401962	-1.358157
H	2.103284	-3.864669	-1.611636
H	-3.120140	1.199696	2.209126
H	-2.494099	-0.569108	-1.641900
H	-4.445494	0.677962	-2.015797
H	-4.856831	-0.374962	2.120307
H	-6.864680	0.425378	-2.316047
H	-7.278869	-0.591333	1.820700
H	-8.303871	-0.205330	-0.401012

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	1.404298
O1	H37	0.962766
O2	C8	1.402525
O2	C12	1.360625
N3	C8	1.446702
N3	C13	1.338387
N3	N4	1.336306
N4	C16	1.307885
N5	C13	1.309592
N5	C16	1.348942
C6	C10	1.534550
C6	C9	1.529815
C6	C7	1.546108
C6	C11	1.531261
C7	C8	1.544917
C7	H26	1.102313
C8	H27	1.093639
C9	H29	1.092183
C9	H30	1.090786
C9	H28	1.091824
C10	H33	1.089098
C10	H32	1.093137
C10	H31	1.091670
C11	H34	1.088764
C11	H36	1.091977
C11	H35	1.092357
C12	C14	1.392055
C12	C15	1.388952
C13	H38	1.078757
C14	H39	1.082901
C14	C18	1.381197
C15	H40	1.081204
C15	C19	1.388605
C16	H41	1.078742
C17	C18	1.397170
C17	C20	1.476061
C17	C19	1.391916
C18	H42	1.082780
C19	H43	1.082791
C20	C22	1.396351
C20	C21	1.396345
C21	C23	1.386842
C21	H44	1.083152
C22	H45	1.083131
C22	C24	1.386790
C23	H46	1.082504
C23	C25	1.388320
C24	C25	1.388204
C24	H47	1.082505
C25	H48	1.082319

Solvation input


CPCM Dielectric	-0.02784163Eh
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	-1090.78570041	Eh
Nuclear Repulsion	2132.79979374	Eh
Electronic Energy	-3223.58549415	Eh
One Electron Energy	-5718.08356721	Eh
Two Electron Energy	2494.49807305	Eh
Potential Energy	-2176.77422825	Eh
Kinetic Energy	1085.98852785	Eh
Virial Ratio	2.00441733
Dispersion correction	-0.024325793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65963	-19.74242	-0.08279
y	7.20474	-6.54798	0.65676
z	-4.76803	5.26246	0.49443
μ [Debye]			2.10011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78570041	Eh
Final Single Point Energy	-1090.8100262
CPCM Dielectric	-0.02784163	Eh
Nuclear Repulsion	2132.79979374	Eh
Dispersion correction	-0.024325793	Eh

Report data

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