bitertanol_RS_CONF54_water

Title:	bitertanol_RS_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210396
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_CONF54_water
O	2.953635	2.489584	0.485593
O	1.044592	0.742756	0.887266
N	2.172553	-1.004171	-0.138802
N	2.144606	-1.639560	-1.314743
N	2.400911	-3.102285	0.365567
C	4.625907	0.886749	-0.314441
C	3.315986	1.126115	0.480400
C	2.047481	0.433463	-0.041528
C	5.675325	1.855741	0.248576
C	5.168921	-0.531318	-0.106994
C	4.448934	1.161088	-1.806875
C	-0.268308	0.537695	0.595117
C	2.324555	-1.888366	0.851618
C	-0.755247	0.052524	-0.611989
C	-1.156435	0.859873	1.618181
C	2.291653	-2.890033	-0.962004
C	-3.030403	0.213382	0.229597
C	-2.125432	-0.104304	-0.779380
C	-2.515476	0.702245	1.432770
C	-4.483904	0.041124	0.040360
C	-5.385408	0.978203	0.549580
C	-4.991810	-1.062494	-0.647793
C	-6.751893	0.817967	0.374035
C	-6.358405	-1.222699	-0.823458
C	-7.244612	-0.282934	-0.313863
H	3.486802	0.769472	1.508093
H	1.803053	0.794315	-1.045196
H	5.454707	2.899236	0.019698
H	5.779578	1.757812	1.332659
H	6.651287	1.640305	-0.188021
H	4.620868	-1.292260	-0.660097
H	5.180366	-0.813709	0.948161
H	6.199563	-0.581954	-0.463129
H	4.051155	2.159921	-1.992869
H	3.787077	0.438112	-2.286785
H	5.411939	1.095219	-2.317071
H	3.548070	2.961114	1.076653
H	2.368141	-1.617868	1.894715
H	-0.103427	-0.205571	-1.435052
H	-0.773311	1.230411	2.560394
H	2.313285	-3.684791	-1.690554
H	-2.486495	-0.468627	-1.732825
H	-3.183105	0.945436	2.249546
H	-5.016901	1.852433	1.071919
H	-4.315381	-1.815957	-1.031884
H	-7.433100	1.560016	0.769631
H	-6.731636	-2.089881	-1.352375
H	-8.310567	-0.407661	-0.451197

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	1.410806
O1	H37	0.961793
O2	C8	1.401466
O2	C12	1.360554
N3	C8	1.446339
N3	N4	1.336913
N3	C13	1.336352
N4	C16	1.307567
N5	C16	1.348864
N5	C13	1.309838
C6	C7	1.550794
C6	C9	1.535321
C6	C10	1.532584
C6	C11	1.527724
C7	C8	1.536646
C7	H26	1.101147
C8	H27	1.094216
C9	H29	1.093478
C9	H28	1.090843
C9	H30	1.090656
C10	H32	1.092350
C10	H33	1.091613
C10	H31	1.088723
C11	H36	1.091795
C11	H35	1.091358
C11	H34	1.091095
C12	C15	1.392562
C12	C14	1.389102
C13	H38	1.078481
C14	C18	1.389252
C14	H39	1.081164
C15	C19	1.380658
C15	H40	1.082519
C16	H41	1.078375
C17	C20	1.475855
C17	C19	1.397055
C17	C18	1.392096
C18	H42	1.082661
C19	H43	1.082586
C20	C21	1.396471
C20	C22	1.396243
C21	C23	1.387001
C21	H44	1.083011
C22	C24	1.387121
C22	H45	1.082954
C23	C25	1.388510
C23	H46	1.082209
C24	C25	1.388599
C24	H47	1.082155
C25	H48	1.081979

Solvation input


CPCM Dielectric	-0.03640190Eh
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	-1090.77382534	Eh
Nuclear Repulsion	2135.44228869	Eh
Electronic Energy	-3226.21611403	Eh
One Electron Energy	-5724.03590326	Eh
Two Electron Energy	2497.81978923	Eh
Potential Energy	-2176.77447883	Eh
Kinetic Energy	1086.00065349	Eh
Virial Ratio	2.00439518
Dispersion correction	-0.024436424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.12452	-20.17917	0.94535
y	6.78838	-5.84635	0.94203
z	-3.23490	3.81125	0.57635
μ [Debye]			3.69505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77382534	Eh
Final Single Point Energy	-1090.79826177
CPCM Dielectric	-0.0364019	Eh
Nuclear Repulsion	2135.44228869	Eh
Dispersion correction	-0.024436424	Eh

Report data

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