bitertanol_RS_CONF40_water

Title:	bitertanol_RS_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210404
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_CONF40_water
O	2.984711	2.350234	0.860102
O	1.055025	0.546627	0.992947
N	2.180897	-1.073709	-0.224947
N	2.122899	-1.591016	-1.456608
N	2.494196	-3.202467	0.058161
C	4.593241	0.900287	-0.299661
C	3.317078	1.010806	0.573680
C	2.040549	0.346367	0.017404
C	5.163629	-0.522479	-0.300549
C	4.340434	1.344568	-1.742176
C	5.655776	1.813958	0.326009
C	-0.263768	0.421895	0.680710
C	2.403684	-2.044935	0.665214
C	-0.759107	0.067650	-0.567851
C	-1.148655	0.681389	1.724191
C	2.321438	-2.864679	-1.235861
C	-3.034816	0.237007	0.271226
C	-2.132004	-0.018569	-0.757309
C	-2.511080	0.590192	1.517804
C	-4.491262	0.131780	0.056346
C	-5.331813	-0.335482	1.069166
C	-5.064867	0.492947	-1.164768
C	-6.700106	-0.438806	0.867762
C	-6.432612	0.385802	-1.367761
C	-7.257097	-0.080385	-0.352456
H	3.539247	0.545164	1.541175
H	1.764460	0.799281	-0.939591
H	5.236018	-0.933615	0.708563
H	4.596907	-1.218369	-0.916607
H	6.173577	-0.505872	-0.713997
H	3.664668	0.672227	-2.273104
H	5.279324	1.355678	-2.298316
H	3.928083	2.354878	-1.809294
H	5.406727	2.871722	0.245995
H	6.609722	1.668654	-0.182647
H	5.811782	1.585655	1.382816
H	2.963758	2.854008	0.038055
H	2.483720	-1.876444	1.727474
H	-0.111592	-0.159233	-1.403203
H	-0.762513	0.967184	2.694303
H	2.335717	-3.582150	-2.040847
H	-2.493321	-0.317963	-1.732821
H	-3.175562	0.817945	2.341587
H	-4.913753	-0.641832	2.019872
H	-4.441529	0.880191	-1.960999
H	-7.331355	-0.809194	1.664876
H	-6.855940	0.675822	-2.320525
H	-8.324198	-0.163419	-0.510760

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	1.409458
O1	H37	0.964359
O2	C8	1.401087
O2	C12	1.360979
N3	C8	1.447428
N3	N4	1.337146
N3	C13	1.336151
N4	C16	1.307809
N5	C16	1.348495
N5	C13	1.310186
C6	C7	1.550333
C6	C11	1.534679
C6	C9	1.532843
C6	C10	1.530407
C7	C8	1.542870
C7	H26	1.096462
C8	H27	1.094164
C9	H28	1.092053
C9	H30	1.091426
C9	H29	1.088561
C10	H33	1.093282
C10	H32	1.091297
C10	H31	1.091140
C11	H36	1.092383
C11	H35	1.090806
C11	H34	1.089629
C12	C15	1.392557
C12	C14	1.389156
C13	H38	1.078513
C14	C18	1.388587
C14	H39	1.081002
C15	C19	1.380983
C15	H40	1.082544
C16	H41	1.078411
C17	C20	1.475968
C17	C19	1.397496
C17	C18	1.392219
C18	H42	1.082502
C19	H43	1.082602
C20	C21	1.396662
C20	C22	1.396633
C21	C23	1.386890
C21	H44	1.082805
C22	C24	1.386872
C22	H45	1.082817
C23	C25	1.388394
C23	H46	1.082152
C24	C25	1.388506
C24	H47	1.082163
C25	H48	1.081970

Solvation input


CPCM Dielectric	-0.03730645Eh
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	-1090.77341013	Eh
Nuclear Repulsion	2133.00290753	Eh
Electronic Energy	-3223.77631766	Eh
One Electron Energy	-5718.73225735	Eh
Two Electron Energy	2494.95593968	Eh
Potential Energy	-2176.77169134	Eh
Kinetic Energy	1085.99828121	Eh
Virial Ratio	2.00439699
Dispersion correction	-0.024446267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.30382	-19.83276	0.47106
y	7.52486	-6.56882	0.95605
z	-4.54872	3.97496	-0.57377
μ [Debye]			3.07665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77341013	Eh
Final Single Point Energy	-1090.7978564
CPCM Dielectric	-0.03730645	Eh
Nuclear Repulsion	2133.00290753	Eh
Dispersion correction	-0.024446267	Eh

Report data

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