bitertanol_RS_CONF8_water

Title:	bitertanol_RS_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210374
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_CONF8_water
O	3.974611	0.089437	1.369844
O	1.358556	0.417108	0.606264
N	2.196951	-1.605051	-0.164899
N	2.254401	-2.395360	-1.240650
N	2.125355	-3.620830	0.632789
C	3.949597	1.816929	-0.401936
C	3.661480	0.357825	0.024468
C	2.252586	-0.157266	-0.295394
C	3.134739	2.860397	0.365235
C	5.438424	2.077810	-0.150720
C	3.680177	1.969861	-1.900202
C	0.016437	0.332223	0.391394
C	2.124702	-2.346272	0.942584
C	-0.784688	0.919254	1.365905
C	-0.571602	-0.278586	-0.708728
C	2.209888	-3.589544	-0.710562
C	-2.777091	0.290218	0.139531
C	-2.160015	0.896302	1.236934
C	-1.955121	-0.291233	-0.822000
C	-4.246782	0.263161	0.005867
C	-5.066570	0.132609	1.128875
C	-4.853119	0.363914	-1.248161
C	-6.447363	0.102716	1.001603
C	-6.233627	0.330902	-1.375820
C	-7.037569	0.200238	-0.251350
H	4.335781	-0.269147	-0.568636
H	1.998004	0.056408	-1.336285
H	3.478919	3.859591	0.091608
H	2.069842	2.816157	0.141110
H	3.255397	2.778316	1.447825
H	6.067354	1.361802	-0.684852
H	5.694371	2.022713	0.907575
H	5.709079	3.075797	-0.499926
H	4.042926	2.938459	-2.248016
H	2.617693	1.927402	-2.146670
H	4.191608	1.202130	-2.485708
H	3.439414	0.653738	1.939197
H	2.059697	-1.938572	1.937574
H	-0.325941	1.401435	2.219592
H	0.008532	-0.760362	-1.483458
H	2.235509	-4.478032	-1.321161
H	-2.758697	1.378312	1.999061
H	-2.390822	-0.791033	-1.677621
H	-4.624969	0.032892	2.112601
H	-4.243175	0.487519	-2.134324
H	-7.063332	-0.005085	1.884797
H	-6.681643	0.415950	-2.357165
H	-8.114700	0.175354	-0.350522

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	1.407167
O1	H37	0.963864
O2	C8	1.393622
O2	C12	1.361858
N3	C8	1.454718
N3	N4	1.336087
N3	C13	1.334596
N4	C16	1.307306
N5	C16	1.346372
N5	C13	1.311667
C6	C7	1.547196
C6	C10	1.532245
C6	C9	1.530154
C6	C11	1.529960
C7	C8	1.533823
C7	H26	1.095239
C8	H27	1.092668
C9	H30	1.092381
C9	H28	1.091659
C9	H29	1.089126
C10	H31	1.092482
C10	H33	1.091411
C10	H32	1.090199
C11	H36	1.092607
C11	H35	1.091523
C11	H34	1.091212
C12	C14	1.391430
C12	C15	1.388937
C13	H38	1.077242
C14	C18	1.381552
C14	H39	1.082464
C15	C19	1.388206
C15	H40	1.081143
C16	H41	1.078378
C17	C20	1.476005
C17	C18	1.397288
C17	C19	1.392215
C18	H42	1.082401
C19	H43	1.082461
C20	C22	1.396561
C20	C21	1.396511
C21	C23	1.386968
C21	H44	1.082900
C22	C24	1.386791
C22	H45	1.082864
C23	C25	1.388433
C23	H46	1.082160
C24	C25	1.388463
C24	H47	1.082123
C25	H48	1.081973

Solvation input


CPCM Dielectric	-0.03300335Eh
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	-1090.77664102	Eh
Nuclear Repulsion	2139.77472733	Eh
Electronic Energy	-3230.55136835	Eh
One Electron Energy	-5731.92169620	Eh
Two Electron Energy	2501.37032785	Eh
Potential Energy	-2176.80152857	Eh
Kinetic Energy	1086.02488755	Eh
Virial Ratio	2.00437536
Dispersion correction	-0.024241783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.90606	-14.27167	-0.36561
y	17.49834	-15.49114	2.00721
z	-4.36588	4.11469	-0.25119
μ [Debye]			5.22502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77664102	Eh
Final Single Point Energy	-1090.8008828
CPCM Dielectric	-0.03300335	Eh
Nuclear Repulsion	2139.77472733	Eh
Dispersion correction	-0.024241783	Eh

Report data

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