bitertanol_RR_CONF54_water

Title:	bitertanol_RR_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210538
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_RR_CONF54_water
O	-4.617752	0.398297	0.065677
O	-1.267095	-0.564503	-0.674971
N	-2.234492	1.530204	-0.454742
N	-2.713188	1.814121	-1.671651
N	-1.922918	3.667006	-0.683545
C	-3.792493	-1.698277	0.862463
C	-3.576066	-0.527417	-0.122233
C	-2.209799	0.176620	0.049176
C	-3.922133	-1.204748	2.305414
C	-5.088058	-2.410154	0.461972
C	-2.650248	-2.713938	0.786646
C	0.064657	-0.425140	-0.428816
C	-1.765251	2.641942	0.115676
C	0.607318	0.154221	0.711319
C	0.912972	-0.945029	-1.402329
C	-2.506744	3.101390	-1.758042
C	2.851215	-0.333564	-0.083036
C	1.985433	0.191634	0.872300
C	2.282572	-0.900167	-1.226772
C	4.313985	-0.302969	0.110791
C	4.930515	0.764061	0.768001
C	5.117276	-1.347980	-0.350911
C	6.303801	0.783092	0.961053
C	6.490950	-1.327080	-0.161564
C	7.090978	-0.262230	0.496919
H	-3.598225	-0.936071	-1.141183
H	-1.955935	0.258485	1.108852
H	-3.015494	-0.715005	2.667323
H	-4.751783	-0.510376	2.435476
H	-4.102863	-2.052843	2.968169
H	-5.269796	-3.259535	1.122716
H	-5.031786	-2.795923	-0.558615
H	-5.956080	-1.754661	0.525142
H	-2.471171	-3.058374	-0.233155
H	-2.907145	-3.590221	1.385030
H	-1.709438	-2.331040	1.184848
H	-4.719716	0.908910	-0.744555
H	-1.337762	2.662171	1.105924
H	-0.005230	0.560177	1.503815
H	0.493622	-1.382589	-2.299205
H	-2.792126	3.659816	-2.635492
H	2.379103	0.623099	1.783620
H	2.916612	-1.298894	-2.008241
H	4.336876	1.599096	1.118381
H	4.666392	-2.199053	-0.845785
H	6.760019	1.622374	1.469530
H	7.092445	-2.151089	-0.522352
H	8.162320	-0.247141	0.647179

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	1.406189
O1	H37	0.963119
O2	C8	1.400837
O2	C12	1.361462
N3	C8	1.444553
N3	N4	1.338143
N3	C13	1.334738
N4	C16	1.306577
N5	C16	1.347337
N5	C13	1.309339
C6	C7	1.545115
C6	C10	1.531552
C6	C9	1.530518
C6	C11	1.530372
C7	C8	1.546523
C7	H26	1.098066
C8	H27	1.092731
C9	H28	1.092163
C9	H30	1.091409
C9	H29	1.089673
C10	H32	1.092512
C10	H31	1.091357
C10	H33	1.089552
C11	H35	1.091756
C11	H34	1.091191
C11	H36	1.091008
C12	C15	1.391995
C12	C14	1.389262
C13	H38	1.078771
C14	C18	1.387990
C14	H39	1.080771
C15	C19	1.381534
C15	H40	1.082451
C16	H41	1.078518
C17	C20	1.475873
C17	C19	1.397328
C17	C18	1.392149
C18	H42	1.082424
C19	H43	1.082443
C20	C21	1.396634
C20	C22	1.396601
C21	C23	1.386919
C21	H44	1.082800
C22	C24	1.386820
C22	H45	1.082831
C23	C25	1.388440
C23	H46	1.082164
C24	C25	1.388358
C24	H47	1.082107
C25	H48	1.081933

Solvation input


CPCM Dielectric	-0.03502458Eh
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	-1090.77524154	Eh
Nuclear Repulsion	2135.74618861	Eh
Electronic Energy	-3226.52143015	Eh
One Electron Energy	-5724.12918901	Eh
Two Electron Energy	2497.60775886	Eh
Potential Energy	-2176.79492969	Eh
Kinetic Energy	1086.01968816	Eh
Virial Ratio	2.00437888
Dispersion correction	-0.023979121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.54533	13.03635	0.49102
y	-15.33469	14.41907	-0.91562
z	9.60645	-8.82579	0.78066
μ [Debye]			3.30325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77524154	Eh
Final Single Point Energy	-1090.79922066
CPCM Dielectric	-0.03502458	Eh
Nuclear Repulsion	2135.74618861	Eh
Dispersion correction	-0.023979121	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License