bitertanol_RS_CONF66_water

Title:	bitertanol_RS_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210386
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_CONF66_water
O	3.204845	2.314061	0.945131
O	1.089980	0.781305	0.908149
N	2.078571	-0.988863	-0.212498
N	2.309860	-1.835024	0.795905
N	1.922646	-2.960824	-1.107356
C	4.641198	0.927732	-0.355839
C	3.409864	0.970388	0.576751
C	2.087903	0.440419	-0.020367
C	5.838505	1.452458	0.446096
C	4.979749	-0.498329	-0.801249
C	4.446927	1.804055	-1.594554
C	-0.225046	0.586362	0.613411
C	1.844179	-1.675100	-1.334177
C	-1.089421	0.560760	1.703413
C	-0.735601	0.440374	-0.670207
C	2.207855	-2.997848	0.210222
C	-2.983139	0.231269	0.228963
C	-2.446858	0.391616	1.508940
C	-2.100699	0.263135	-0.847877
C	-4.431793	0.030668	0.028089
C	-5.186088	-0.698264	0.950225
C	-5.083403	0.560542	-1.087746
C	-6.546877	-0.890238	0.763678
C	-6.443563	0.365335	-1.276375
C	-7.182202	-0.360283	-0.351279
H	3.638111	0.356335	1.459413
H	1.903309	0.895232	-0.998060
H	5.713792	2.489182	0.755555
H	6.010070	0.851991	1.342619
H	6.744462	1.398527	-0.160060
H	5.976669	-0.509655	-1.245446
H	4.302804	-0.881577	-1.564319
H	4.991552	-1.202154	0.032956
H	3.620210	1.466016	-2.223331
H	5.344581	1.771508	-2.214803
H	4.267555	2.848595	-1.339926
H	2.593068	2.341938	1.688406
H	1.640482	-1.204042	-2.283398
H	-0.694477	0.683872	2.703760
H	-0.107020	0.469698	-1.549339
H	2.340370	-3.917599	0.757608
H	-3.097182	0.397851	2.374207
H	-2.469818	0.128876	-1.856489
H	-4.705060	-1.139005	1.814471
H	-4.529419	1.148127	-1.809223
H	-7.109812	-1.463889	1.488340
H	-6.928826	0.789651	-2.145586
H	-8.243509	-0.511198	-0.497919

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	1.408259
O1	H37	0.963071
O2	C8	1.405061
O2	C12	1.361678
N3	C8	1.442168
N3	N4	1.336548
N3	C13	1.335674
N4	C16	1.305982
N5	C16	1.348602
N5	C13	1.307934
C6	C7	1.545227
C6	C9	1.533617
C6	C10	1.531880
C6	C11	1.529738
C7	C8	1.544344
C7	H26	1.099204
C8	H27	1.093990
C9	H29	1.092588
C9	H30	1.091371
C9	H28	1.089089
C10	H33	1.091516
C10	H31	1.091462
C10	H32	1.089683
C11	H34	1.092287
C11	H35	1.091582
C11	H36	1.089988
C12	C14	1.391368
C12	C15	1.389120
C13	H38	1.079078
C14	C18	1.381689
C14	H39	1.082512
C15	C19	1.387974
C15	H40	1.081132
C16	H41	1.078487
C17	C20	1.476208
C17	C18	1.397015
C17	C19	1.392588
C18	H42	1.082427
C19	H43	1.082392
C20	C21	1.396652
C20	C22	1.396585
C21	C23	1.386867
C21	H44	1.082849
C22	C24	1.386983
C22	H45	1.082905
C23	C25	1.388387
C23	H46	1.082177
C24	C25	1.388493
C24	H47	1.082152
C25	H48	1.081966

Solvation input


CPCM Dielectric	-0.03652495Eh
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	-1090.77455989	Eh
Nuclear Repulsion	2138.35247794	Eh
Electronic Energy	-3229.12703783	Eh
One Electron Energy	-5729.44897413	Eh
Two Electron Energy	2500.32193630	Eh
Potential Energy	-2176.79026029	Eh
Kinetic Energy	1086.01570041	Eh
Virial Ratio	2.00438194
Dispersion correction	-0.024341978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09601	-20.28889	-0.19288
y	6.86348	-6.17358	0.68990
z	-5.17604	4.65944	-0.51660
μ [Debye]			2.24492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77455989	Eh
Final Single Point Energy	-1090.79890186
CPCM Dielectric	-0.03652495	Eh
Nuclear Repulsion	2138.35247794	Eh
Dispersion correction	-0.024341978	Eh

Report data

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