bitertanol_RR_CONF22_water

Title:	bitertanol_RR_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438698
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_RR_CONF22_water
O	-3.814305	-0.385894	-1.653237
O	-1.100186	-0.850207	-0.834662
N	-2.077814	1.077591	0.012459
N	-2.061313	1.804717	1.135883
N	-1.962815	3.139570	-0.661546
C	-4.541235	-1.093594	0.600818
C	-3.412560	-0.995625	-0.449009
C	-2.088130	-0.373853	0.041114
C	-4.071039	-1.961883	1.769874
C	-4.995825	0.265780	1.134772
C	-5.735084	-1.788304	-0.062763
C	0.218180	-0.650836	-0.548968
C	-2.005813	1.888949	-1.050281
C	0.700379	-0.093365	0.628472
C	1.112261	-1.064296	-1.532738
C	-2.003350	3.028617	0.681814
C	2.983052	-0.370672	-0.159213
C	2.070117	0.040745	0.807916
C	2.472585	-0.927667	-1.334842
C	4.436395	-0.224463	0.051693
C	5.292051	0.058878	-1.015050
C	4.991801	-0.366154	1.325445
C	6.657790	0.194208	-0.814808
C	6.356648	-0.226278	1.526580
C	7.196679	0.053502	0.457042
H	-3.152225	-2.027683	-0.707999
H	-1.883870	-0.666119	1.073786
H	-3.704283	-2.932913	1.429103
H	-3.279384	-1.492460	2.355319
H	-4.900261	-2.148241	2.454502
H	-5.289859	0.962399	0.344711
H	-4.233734	0.752296	1.741706
H	-5.874702	0.134199	1.768270
H	-5.456094	-2.759673	-0.478617
H	-6.172049	-1.193024	-0.865524
H	-6.520731	-1.959812	0.675354
H	-4.352125	0.390904	-1.460972
H	-1.968383	1.545077	-2.070681
H	0.046301	0.252010	1.416488
H	0.735968	-1.504795	-2.447199
H	-1.983714	3.877677	1.346344
H	2.421455	0.498511	1.723685
H	3.145605	-1.279745	-2.106162
H	4.888495	0.193990	-2.010833
H	4.355574	-0.606723	2.168018
H	7.301734	0.417966	-1.655222
H	6.765086	-0.345035	2.521650
H	8.261915	0.160673	0.613434

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	1.408310
O1	H37	0.964174
O2	C12	1.363620
O2	C8	1.403542
N3	C8	1.451763
N3	C13	1.338993
N3	N4	1.338307
N4	C16	1.306702
N5	C16	1.348544
N5	C13	1.310350
C6	C9	1.530262
C6	C11	1.532396
C6	C7	1.544552
C6	C10	1.529594
C7	C8	1.543028
C7	H26	1.095442
C8	H27	1.092499
C9	H29	1.090789
C9	H28	1.092490
C9	H30	1.091354
C10	H32	1.088967
C10	H33	1.091356
C10	H31	1.093586
C11	H35	1.090744
C11	H34	1.092853
C11	H36	1.091546
C12	C15	1.392169
C12	C14	1.389120
C13	H38	1.077435
C14	C18	1.387937
C14	H39	1.080773
C15	C19	1.381417
C15	H40	1.082532
C16	H41	1.078373
C17	C19	1.397470
C17	C20	1.475827
C17	C18	1.392140
C18	H42	1.082414
C19	H43	1.082520
C20	C21	1.396556
C20	C22	1.396781
C21	C23	1.386959
C21	H44	1.082911
C22	C24	1.386661
C22	H45	1.082861
C23	C25	1.388453
C23	H46	1.082140
C24	C25	1.388467
C24	H47	1.082169
C25	H48	1.081976

Solvation input


CPCM Dielectric	-0.03359062Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77331980	Eh
Nuclear Repulsion	2138.01630863	Eh
Electronic Energy	-3228.78962842	Eh
One Electron Energy	-5728.79993974	Eh
Two Electron Energy	2500.01031132	Eh
Potential Energy	-2176.77260085	Eh
Kinetic Energy	1085.99928105	Eh
Virial Ratio	2.00439599
Dispersion correction	-0.024366332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.83820	19.24441	-0.59380
y	-9.07801	8.07186	-1.00615
z	7.33515	-6.53492	0.80023
μ [Debye]			3.59940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7733198	Eh
Final Single Point Energy	-1090.79768613
CPCM Dielectric	-0.03359062	Eh
Nuclear Repulsion	2138.01630863	Eh
Dispersion correction	-0.024366332	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License