bitertanol_RS_CONF45_water

Title:	bitertanol_RS_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210399
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_CONF45_water
O	3.099410	2.461837	0.510382
O	1.117627	0.762328	1.060823
N	2.061548	-1.018723	-0.083746
N	1.768509	-1.653042	-1.222929
N	2.304662	-3.124070	0.383005
C	4.473354	0.907010	-0.680421
C	3.349785	1.082969	0.366494
C	2.005798	0.420613	0.020798
C	5.002580	-0.530609	-0.698158
C	4.009317	1.295905	-2.084757
C	5.640340	1.813270	-0.268880
C	-0.220047	0.607551	0.785489
C	2.374410	-1.907292	0.862731
C	-0.939212	-0.357315	1.472098
C	-0.850926	1.426060	-0.140430
C	1.936712	-2.907154	-0.895181
C	-2.955505	0.311858	0.307064
C	-2.298441	-0.495502	1.235573
C	-2.206084	1.272002	-0.375703
C	-4.402688	0.164242	0.053422
C	-5.194111	1.279314	-0.229274
C	-5.013044	-1.090831	0.085561
C	-6.551640	1.143523	-0.476735
C	-6.371401	-1.226420	-0.159784
C	-7.146598	-0.110315	-0.443728
H	3.708888	0.654472	1.315594
H	1.644256	0.779458	-0.946293
H	5.925156	-0.568661	-1.279947
H	5.241043	-0.889719	0.305056
H	4.319754	-1.239865	-1.163221
H	4.856190	1.286831	-2.773037
H	3.579108	2.297685	-2.114499
H	3.270571	0.599728	-2.486708
H	5.394293	2.871696	-0.329773
H	6.490370	1.638165	-0.930404
H	5.972654	1.602257	0.750058
H	2.475236	2.586571	1.232989
H	2.639390	-1.637029	1.872363
H	-0.445517	-0.987055	2.201165
H	-0.293336	2.185185	-0.674717
H	1.778213	-3.702150	-1.606067
H	-2.850953	-1.237215	1.797778
H	-2.680497	1.905504	-1.113661
H	-4.751975	2.267482	-0.239538
H	-4.420845	-1.975260	0.283623
H	-7.146786	2.021655	-0.689633
H	-6.823164	-2.209241	-0.136899
H	-8.205667	-0.216580	-0.637582

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	1.408783
O1	H37	0.962971
O2	C8	1.409705
O2	C12	1.374459
N3	C8	1.444204
N3	N4	1.336402
N3	C13	1.335386
N4	C16	1.307099
N5	C16	1.347664
N5	C13	1.309790
C6	C7	1.545768
C6	C11	1.533796
C6	C9	1.532039
C6	C10	1.529290
C7	C8	1.537700
C7	H26	1.101524
C8	H27	1.093045
C9	H29	1.091908
C9	H28	1.091363
C9	H30	1.088843
C10	H33	1.091775
C10	H31	1.091332
C10	H32	1.090655
C11	H36	1.092334
C11	H35	1.091250
C11	H34	1.088353
C12	C15	1.387549
C12	C14	1.385495
C13	H38	1.078245
C14	C18	1.386558
C14	H39	1.082518
C15	C19	1.384031
C15	H40	1.082885
C16	H41	1.078193
C17	C20	1.476639
C17	C19	1.396309
C17	C18	1.394881
C18	H42	1.082350
C19	H43	1.082116
C20	C21	1.396300
C20	C22	1.395986
C21	C23	1.386565
C21	H44	1.082620
C22	C24	1.386980
C22	H45	1.082655
C23	C25	1.388227
C23	H46	1.081961
C24	C25	1.388252
C24	H47	1.081920
C25	H48	1.081896

Solvation input


CPCM Dielectric	-0.03284934Eh
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	-1090.77462687	Eh
Nuclear Repulsion	2144.38230140	Eh
Electronic Energy	-3235.15692827	Eh
One Electron Energy	-5741.54000210	Eh
Two Electron Energy	2506.38307383	Eh
Potential Energy	-2176.81068450	Eh
Kinetic Energy	1086.03605763	Eh
Virial Ratio	2.00436318
Dispersion correction	-0.024861743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27553	-19.58391	-0.30837
y	6.54556	-5.86354	0.68202
z	-6.22334	6.69872	0.47538
μ [Debye]			2.25381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77462687	Eh
Final Single Point Energy	-1090.79948862
CPCM Dielectric	-0.03284934	Eh
Nuclear Repulsion	2144.3823014	Eh
Dispersion correction	-0.024861743	Eh

Report data

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