bitertanol_RR_CONF1_water

Title:	bitertanol_RR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438702
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_CONF1_water
O	-3.580228	-1.289135	-1.395823
O	-1.041255	-1.087285	-0.450272
N	-2.102918	0.976792	-0.218043
N	-2.087244	1.997133	0.647834
N	-2.290397	2.752889	-1.452213
C	-4.609124	-0.701377	0.694461
C	-3.331947	-1.195931	-0.014482
C	-2.045884	-0.394389	0.243520
C	-5.657490	-1.811203	0.549424
C	-4.329020	-0.495709	2.183892
C	-5.190080	0.584848	0.100672
C	0.275247	-0.800991	-0.249609
C	-2.225277	1.443495	-1.464554
C	1.166867	-1.528225	-1.033442
C	0.758394	0.129832	0.660905
C	-2.208488	3.035855	-0.136737
C	3.037955	-0.388599	-0.003046
C	2.527085	-1.324993	-0.905133
C	2.128830	0.326252	0.771308
C	4.491638	-0.164658	0.118482
C	5.005458	1.123239	0.282442
C	5.386505	-1.235192	0.066644
C	6.372102	1.334116	0.391192
C	6.753125	-1.024361	0.175976
C	7.252055	0.261252	0.338449
H	-3.113887	-2.187788	0.407783
H	-1.839991	-0.353034	1.315342
H	-5.300393	-2.757441	0.962374
H	-6.568694	-1.542479	1.086510
H	-5.930922	-1.983360	-0.491655
H	-5.262248	-0.301870	2.715508
H	-3.673583	0.355435	2.374449
H	-3.874518	-1.379421	2.638237
H	-4.573257	1.462847	0.288727
H	-6.159413	0.785798	0.561728
H	-5.356482	0.506970	-0.973742
H	-2.924843	-1.874067	-1.790165
H	-2.247304	0.818378	-2.340915
H	0.788599	-2.249611	-1.746428
H	0.103638	0.710178	1.295346
H	-2.230928	4.040395	0.255018
H	3.199663	-1.891658	-1.536481
H	2.485621	1.046678	1.496362
H	4.334000	1.972706	0.303521
H	5.012469	-2.245903	-0.040755
H	6.750340	2.341348	0.507361
H	7.429302	-1.868583	0.141627
H	8.318165	0.425732	0.422345

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	1.406568
O1	H37	0.962902
O2	C8	1.403827
O2	C12	1.362133
N3	C8	1.447906
N3	C13	1.336628
N3	N4	1.338314
N4	C16	1.307362
N5	C16	1.348056
N5	C13	1.311070
C6	C10	1.529432
C6	C7	1.542195
C6	C9	1.533565
C6	C11	1.531166
C7	C8	1.537203
C7	H26	1.099836
C8	H27	1.092202
C9	H30	1.090068
C9	H29	1.091314
C9	H28	1.092434
C10	H32	1.091034
C10	H31	1.091377
C10	H33	1.092679
C11	H34	1.089366
C11	H35	1.092044
C11	H36	1.090009
C12	C14	1.392210
C12	C15	1.388848
C13	H38	1.076692
C14	C18	1.381289
C14	H39	1.082513
C15	C19	1.388836
C15	H40	1.080751
C16	H41	1.078460
C17	C18	1.396991
C17	C20	1.475843
C17	C19	1.391813
C18	H42	1.082622
C19	H43	1.082597
C20	C21	1.396271
C20	C22	1.396251
C21	C23	1.387087
C21	H44	1.083002
C22	C24	1.387103
C22	H45	1.083039
C23	C25	1.388573
C23	H46	1.082162
C24	H47	1.082176
C24	C25	1.388571
C25	H48	1.081981

Solvation input


CPCM Dielectric	-0.03207375Eh
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	-1090.77658356	Eh
Nuclear Repulsion	2140.40072168	Eh
Electronic Energy	-3231.17730523	Eh
One Electron Energy	-5733.54849617	Eh
Two Electron Energy	2502.37119094	Eh
Potential Energy	-2176.78101120	Eh
Kinetic Energy	1086.00442764	Eh
Virial Ratio	2.00439423
Dispersion correction	-0.024688751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.54979	19.87613	0.32634
y	-5.92077	4.28536	-1.63541
z	7.50464	-6.84124	0.66340
μ [Debye]			4.56191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77658356	Eh
Final Single Point Energy	-1090.80127231
CPCM Dielectric	-0.03207375	Eh
Nuclear Repulsion	2140.40072168	Eh
Dispersion correction	-0.024688751	Eh

Report data

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