bitertanol_RS_CONF57_octanol

Title:	bitertanol_RS_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210452
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_CONF57_octanol
O	3.146094	2.248659	0.901475
O	1.096669	0.643039	0.893516
N	2.129123	-1.099945	-0.226059
N	2.416864	-1.912366	0.794064
N	1.973013	-3.097696	-1.053028
C	4.616443	0.930235	-0.420015
C	3.398120	0.917402	0.530785
C	2.088828	0.332065	-0.047613
C	5.012538	-0.479101	-0.869237
C	4.361228	1.798850	-1.653507
C	5.800419	1.511428	0.363536
C	-0.222638	0.502620	0.603834
C	1.859453	-1.822453	-1.320154
C	-0.742787	0.285412	-0.665737
C	-1.087530	0.613244	1.689587
C	2.312600	-3.097276	0.253383
C	-2.996885	0.276562	0.239263
C	-2.116261	0.170602	-0.832985
C	-2.452426	0.508655	1.504410
C	-4.454520	0.144201	0.049425
C	-4.977758	-0.830836	-0.801789
C	-5.343019	0.986698	0.720019
C	-6.347695	-0.960868	-0.975510
C	-6.712907	0.857382	0.545418
C	-7.221408	-0.117633	-0.302310
H	3.664061	0.309301	1.407921
H	1.873100	0.773983	-1.024562
H	5.081507	-1.176654	-0.032119
H	4.333755	-0.900043	-1.610420
H	5.996437	-0.447287	-1.341608
H	3.549005	1.417310	-2.275911
H	5.251713	1.820560	-2.284507
H	4.124623	2.830298	-1.391888
H	6.021153	0.917672	1.254195
H	5.629308	2.539059	0.682782
H	6.697766	1.507517	-0.258307
H	2.542379	2.256604	1.651311
H	1.606952	-1.382714	-2.272621
H	-0.117437	0.225967	-1.545270
H	-0.683664	0.776142	2.681112
H	2.484568	-3.998799	0.820421
H	-2.499042	0.016029	-1.834003
H	-3.100863	0.582785	2.368555
H	-4.310325	-1.510958	-1.317043
H	-4.962064	1.765900	1.369082
H	-6.733031	-1.730635	-1.631932
H	-7.384491	1.526033	1.068714
H	-8.290472	-0.219834	-0.436682

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	1.404697
O1	H37	0.962699
O2	C8	1.402429
O2	C12	1.358015
N3	C8	1.443648
N3	C13	1.338575
N3	N4	1.335468
N4	C16	1.306606
N5	C16	1.349826
N5	C13	1.307860
C6	C7	1.545476
C6	C11	1.534124
C6	C9	1.531313
C6	C10	1.530075
C7	C8	1.546418
C7	H26	1.099945
C8	H27	1.093736
C9	H30	1.091881
C9	H28	1.091835
C9	H29	1.089629
C10	H31	1.092092
C10	H32	1.091602
C10	H33	1.090097
C11	H34	1.092952
C11	H36	1.091758
C11	H35	1.089597
C12	C15	1.392528
C12	C14	1.389081
C13	H38	1.079037
C14	C18	1.388375
C14	H39	1.080821
C15	C19	1.381365
C15	H40	1.082943
C16	H41	1.078818
C17	C20	1.475892
C17	C19	1.396746
C17	C18	1.391561
C18	H42	1.082798
C19	H43	1.082918
C20	C21	1.396080
C20	C22	1.396040
C21	C23	1.387016
C21	H44	1.083291
C22	C24	1.387012
C22	H45	1.083312
C23	C25	1.388387
C23	H46	1.082550
C24	C25	1.388478
C24	H47	1.082570
C25	H48	1.082312

Solvation input


CPCM Dielectric	-0.03081258Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78401902	Eh
Nuclear Repulsion	2134.14769187	Eh
Electronic Energy	-3224.93171090	Eh
One Electron Energy	-5720.92441475	Eh
Two Electron Energy	2495.99270385	Eh
Potential Energy	-2176.78009730	Eh
Kinetic Energy	1085.99607827	Eh
Virial Ratio	2.00440880
Dispersion correction	-0.024276045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.76539	-19.97815	-0.21276
y	7.48334	-6.76880	0.71454
z	-5.51207	5.04006	-0.47201
μ [Debye]			2.24289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78401902	Eh
Final Single Point Energy	-1090.80829507
CPCM Dielectric	-0.03081258	Eh
Nuclear Repulsion	2134.14769187	Eh
Dispersion correction	-0.024276045	Eh

Report data

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