bitertanol_RR_CONF86_water

Title:	bitertanol_RR_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438670
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_CONF86_water
O	-4.424723	0.882287	0.476258
O	-1.356293	-0.705705	-0.309172
N	-2.059083	1.478008	-0.676670
N	-2.052507	1.438104	-2.010475
N	-1.879872	3.553615	-1.279747
C	-4.004919	-1.523511	0.779472
C	-3.681121	-0.221080	0.003749
C	-2.236012	0.280396	0.121486
C	-3.500682	-2.755121	0.020473
C	-3.425260	-1.505105	2.193543
C	-5.531879	-1.640246	0.872851
C	-0.016343	-0.558307	-0.113518
C	-1.964603	2.739818	-0.257773
C	0.571015	0.468761	0.614709
C	0.784829	-1.535952	-0.696349
C	-1.937891	2.701719	-2.322972
C	2.774026	-0.431824	0.134063
C	1.953318	0.523431	0.725720
C	2.159221	-1.471798	-0.567461
C	4.243618	-0.335655	0.223901
C	5.030799	-1.474533	0.403949
C	4.879828	0.902645	0.113309
C	6.413212	-1.377873	0.467290
C	6.261972	0.999103	0.175280
C	7.034773	-0.141194	0.350813
H	-3.896492	-0.401700	-1.058736
H	-2.047793	0.575814	1.159707
H	-2.417902	-2.852553	0.031266
H	-3.910009	-3.661010	0.470532
H	-3.823264	-2.740376	-1.022656
H	-2.333645	-1.532235	2.198368
H	-3.761820	-2.381019	2.751180
H	-3.743756	-0.623513	2.753355
H	-5.803663	-2.604231	1.306150
H	-6.008384	-1.585865	-0.110415
H	-5.974629	-0.871789	1.508262
H	-5.315519	0.825789	0.118657
H	-1.961116	3.018351	0.784647
H	-0.008243	1.233775	1.111353
H	0.327564	-2.338816	-1.260963
H	-1.888007	3.026873	-3.350145
H	2.388887	1.330393	1.301258
H	2.763165	-2.231329	-1.047652
H	4.559653	-2.443874	0.513313
H	4.291040	1.797391	-0.047545
H	7.006029	-2.271371	0.613487
H	6.735786	1.967101	0.074937
H	8.113274	-0.066796	0.394526

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	1.411959
O1	H37	0.961555
O2	C12	1.362157
O2	C8	1.389880
N3	N4	1.334418
N3	C13	1.332879
N3	C8	1.450045
N4	C16	1.306719
N5	C13	1.309151
N5	C16	1.348114
C6	C11	1.534260
C6	C9	1.532057
C6	C10	1.528378
C6	C7	1.550135
C7	C8	1.534171
C7	H26	1.099037
C8	H27	1.095719
C9	H30	1.091968
C9	H28	1.087208
C9	H29	1.091209
C10	H33	1.091803
C10	H32	1.091539
C10	H31	1.091963
C11	H36	1.091009
C11	H34	1.091275
C11	H35	1.093996
C12	C15	1.391890
C12	C14	1.389307
C13	H38	1.078996
C14	C18	1.387831
C14	H39	1.080482
C15	C19	1.381912
C15	H40	1.082807
C16	H41	1.078563
C17	C20	1.475473
C17	C19	1.397021
C17	C18	1.391450
C18	H42	1.082660
C19	H43	1.082691
C20	C22	1.396560
C20	C21	1.396107
C21	C23	1.387235
C21	H44	1.083310
C22	C24	1.386891
C22	H45	1.083105
C23	H46	1.082194
C23	C25	1.388985
C24	C25	1.388636
C24	H47	1.082399
C25	H48	1.081947

Solvation input


CPCM Dielectric	-0.03713452Eh
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	-1090.77437273	Eh
Nuclear Repulsion	2141.43222976	Eh
Electronic Energy	-3232.20660249	Eh
One Electron Energy	-5736.06002177	Eh
Two Electron Energy	2503.85341929	Eh
Potential Energy	-2176.80080512	Eh
Kinetic Energy	1086.02643239	Eh
Virial Ratio	2.00437185
Dispersion correction	-0.024100678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57729	14.92533	-0.65197
y	-14.01371	12.93050	-1.08320
z	8.90500	-7.79046	1.11454
μ [Debye]			4.28397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77437273	Eh
Final Single Point Energy	-1090.79847341
CPCM Dielectric	-0.03713452	Eh
Nuclear Repulsion	2141.43222976	Eh
Dispersion correction	-0.024100678	Eh

Report data

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