bitertanol_RS_CONF67_octanol

Title:	bitertanol_RS_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210444
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_CONF67_octanol
O	3.927948	0.272122	1.346567
O	1.329111	0.424048	0.542239
N	2.196136	-1.631278	-0.138876
N	2.546186	-2.178930	1.030217
N	2.062333	-3.770924	-0.461401
C	3.925892	1.778008	-0.520483
C	3.641815	0.343832	-0.022460
C	2.229087	-0.188124	-0.323640
C	3.631446	1.870433	-2.018880
C	3.128186	2.852889	0.220150
C	5.421631	2.042404	-0.307972
C	-0.010504	0.348965	0.341111
C	1.915115	-2.595392	-1.020144
C	-0.626993	-0.233929	-0.758969
C	-0.793772	0.931952	1.334344
C	2.448113	-3.461090	0.791066
C	-2.812514	0.332163	0.138500
C	-2.012889	-0.239893	-0.846170
C	-2.170892	0.925715	1.228441
C	-4.284816	0.309981	0.036752
C	-4.951511	-0.828841	-0.419819
C	-5.045060	1.424344	0.396812
C	-6.335118	-0.852629	-0.514143
C	-6.428747	1.400754	0.302016
C	-7.080232	0.262177	-0.153777
H	4.310177	-0.313252	-0.603789
H	1.986249	-0.020731	-1.376700
H	4.120147	1.072604	-2.583865
H	2.563380	1.834097	-2.243615
H	3.998772	2.818184	-2.416631
H	3.475138	3.841270	-0.090188
H	3.256694	2.790950	1.301241
H	2.060457	2.810451	0.006386
H	5.700040	2.021583	0.745879
H	5.689232	3.027315	-0.695930
H	6.039487	1.308007	-0.830962
H	3.732337	-0.623232	1.659013
H	1.620170	-2.397074	-2.039241
H	-0.068345	-0.674826	-1.572291
H	-0.317115	1.385539	2.194484
H	2.664772	-4.199047	1.547677
H	-2.467734	-0.688941	-1.720381
H	-2.753020	1.372932	2.024669
H	-4.387253	-1.715336	-0.683386
H	-4.552912	2.328482	0.734952
H	-6.831864	-1.749701	-0.861888
H	-6.998369	2.279050	0.578196
H	-8.159983	0.243501	-0.226478

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	1.400446
O1	H37	0.968269
O2	C8	1.390848
O2	C12	1.356709
N3	C8	1.455306
N3	N4	1.337623
N3	C13	1.336085
N4	C16	1.307955
N5	C16	1.346661
N5	C13	1.309863
C6	C7	1.544535
C6	C11	1.533721
C6	C9	1.529848
C6	C10	1.529785
C7	C8	1.539314
C7	H26	1.102910
C8	H27	1.093584
C9	H28	1.092963
C9	H29	1.092058
C9	H30	1.091497
C10	H31	1.092512
C10	H32	1.090463
C10	H33	1.089744
C11	H36	1.092979
C11	H35	1.091866
C11	H34	1.090205
C12	C15	1.392801
C12	C14	1.389244
C13	H38	1.079297
C14	C18	1.388649
C14	H39	1.080727
C15	C19	1.381200
C15	H40	1.082951
C16	H41	1.078880
C17	C20	1.475980
C17	C19	1.397124
C17	C18	1.391482
C18	H42	1.082946
C19	H43	1.082984
C20	C21	1.396372
C20	C22	1.396216
C21	C23	1.387022
C21	H44	1.083387
C22	C24	1.387131
C22	H45	1.083519
C23	C25	1.388471
C23	H46	1.082784
C24	C25	1.388718
C24	H47	1.082658
C25	H48	1.082357

Solvation input


CPCM Dielectric	-0.03120980Eh
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	-1090.78598497	Eh
Nuclear Repulsion	2137.74750189	Eh
Electronic Energy	-3228.53348686	Eh
One Electron Energy	-5728.11685863	Eh
Two Electron Energy	2499.58337176	Eh
Potential Energy	-2176.78790226	Eh
Kinetic Energy	1086.00191729	Eh
Virial Ratio	2.00440521
Dispersion correction	-0.023829054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.92019	-14.24241	-0.32222
y	15.74943	-15.33769	0.41174
z	-6.91108	5.36156	-1.54952
μ [Debye]			4.15673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78598497	Eh
Final Single Point Energy	-1090.80981402
CPCM Dielectric	-0.0312098	Eh
Nuclear Repulsion	2137.74750189	Eh
Dispersion correction	-0.023829054	Eh

Report data

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