bitertanol_RR_CONF57_water

Title:	bitertanol_RR_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438685
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_CONF57_water
O	-4.606176	0.455062	0.037793
O	-1.265908	-0.601055	-0.624790
N	-2.232917	1.502954	-0.687927
N	-2.736592	1.612843	-1.922772
N	-1.908006	3.579936	-1.231608
C	-3.749795	-1.494872	1.121181
C	-3.564297	-0.486183	-0.034585
C	-2.197454	0.235584	0.002802
C	-2.605271	-2.509893	1.168539
C	-3.842291	-0.788339	2.475907
C	-5.051633	-2.260528	0.868281
C	0.067818	-0.461462	-0.387463
C	-1.740786	2.680190	-0.295649
C	0.907411	-1.121765	-1.280093
C	0.619052	0.244498	0.674748
C	-2.520743	2.871365	-2.199992
C	2.852849	-0.396628	-0.032331
C	2.276965	-1.088732	-1.100516
C	1.996785	0.267308	0.841437
C	4.314741	-0.378441	0.168552
C	4.858521	-0.421097	1.454127
C	5.188347	-0.325179	-0.919262
C	6.231947	-0.410154	1.646116
C	6.562035	-0.315911	-0.727376
C	7.090298	-0.358301	0.556009
H	-3.607328	-1.043130	-0.980138
H	-1.927034	0.467388	1.035427
H	-2.456337	-3.008119	0.209144
H	-1.654020	-2.071806	1.474444
H	-2.840822	-3.282935	1.902340
H	-3.982442	-1.526997	3.267428
H	-4.681886	-0.095425	2.527528
H	-2.934722	-0.233779	2.725342
H	-5.924259	-1.608063	0.879972
H	-5.198756	-3.019265	1.639253
H	-5.029686	-2.775091	-0.095222
H	-4.718024	0.852640	-0.832370
H	-1.287928	2.839517	0.670318
H	0.480503	-1.673783	-2.107623
H	0.015804	0.777162	1.396343
H	-2.823967	3.300972	-3.141626
H	2.903869	-1.630839	-1.796932
H	2.400523	0.833370	1.671020
H	4.204519	-0.485208	2.314851
H	4.794484	-0.272011	-1.926615
H	6.631475	-0.451612	2.650957
H	7.221133	-0.268471	-1.584300
H	8.161877	-0.351889	0.705483

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	H37	0.963204
O1	C7	1.405949
O2	C12	1.361850
O2	C8	1.400576
N3	C8	1.443811
N3	C13	1.334901
N3	N4	1.338135
N4	C16	1.306644
N5	C16	1.347326
N5	C13	1.309017
C6	C10	1.530695
C6	C9	1.530505
C6	C11	1.531329
C6	C7	1.545205
C7	H26	1.098231
C7	C8	1.546158
C8	H27	1.092325
C9	H29	1.091044
C9	H30	1.091578
C9	H28	1.091260
C10	H33	1.092445
C10	H31	1.091679
C10	H32	1.089823
C11	H34	1.089644
C11	H36	1.092518
C11	H35	1.091662
C12	C14	1.392015
C12	C15	1.389435
C13	H38	1.078683
C14	C18	1.381672
C14	H39	1.082488
C15	C19	1.387967
C15	H40	1.080897
C16	H41	1.078509
C17	C20	1.475741
C17	C18	1.397022
C17	C19	1.391807
C18	H42	1.082536
C19	H43	1.082423
C20	C22	1.396196
C20	C21	1.396503
C21	C23	1.386823
C21	H44	1.082901
C22	C24	1.387056
C22	H45	1.082920
C23	H46	1.082149
C23	C25	1.388448
C24	H47	1.082118
C24	C25	1.388501
C25	H48	1.081973

Solvation input


CPCM Dielectric	-0.03454117Eh
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	-1090.77481028	Eh
Nuclear Repulsion	2135.67544240	Eh
Electronic Energy	-3226.45025268	Eh
One Electron Energy	-5723.98257131	Eh
Two Electron Energy	2497.53231863	Eh
Potential Energy	-2176.79636889	Eh
Kinetic Energy	1086.02155860	Eh
Virial Ratio	2.00437676
Dispersion correction	-0.024037318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.25446	12.77594	0.52148
y	-13.67399	12.86811	-0.80587
z	11.95326	-11.05560	0.89766
μ [Debye]			3.34048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77481028	Eh
Final Single Point Energy	-1090.7988476
CPCM Dielectric	-0.03454117	Eh
Nuclear Repulsion	2135.6754424	Eh
Dispersion correction	-0.024037318	Eh

Report data

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