bitertanol_RS_CONF63_octanol

Title:	bitertanol_RS_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210448
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_CONF63_octanol
O	3.999954	0.138714	1.266466
O	1.339886	0.428364	0.618399
N	2.236610	-1.614296	-0.034615
N	2.311608	-2.464292	-1.061433
N	2.324345	-3.574055	0.881330
C	3.820067	1.877393	-0.462646
C	3.630089	0.393682	-0.064972
C	2.227100	-0.177679	-0.264839
C	5.330357	2.143128	-0.478237
C	3.275343	2.114206	-1.871917
C	3.168822	2.856409	0.514377
C	-0.000209	0.328620	0.405086
C	2.250651	-2.286558	1.120388
C	-0.800977	1.071001	1.268406
C	-0.591609	-0.441223	-0.589511
C	2.363662	-3.626835	-0.464726
C	-2.793486	0.290853	0.133449
C	-2.175292	1.050478	1.129837
C	-1.974588	-0.449907	-0.713437
C	-4.261879	0.276968	-0.017249
C	-4.939313	-0.900283	-0.340786
C	-5.007922	1.444284	0.156205
C	-6.318425	-0.909225	-0.487829
C	-6.387101	1.435064	0.010640
C	-7.048825	0.258303	-0.312622
H	4.252110	-0.191109	-0.758554
H	1.929194	-0.048037	-1.308954
H	5.781915	2.029994	0.509469
H	5.851970	1.470892	-1.164141
H	5.535060	3.164691	-0.803863
H	3.563672	3.105612	-2.226368
H	2.185166	2.072197	-1.914846
H	3.666571	1.389819	-2.590986
H	2.081040	2.827963	0.482608
H	3.468750	3.876656	0.265184
H	3.480590	2.671485	1.542624
H	4.938487	-0.063566	1.298036
H	2.192848	-1.817382	2.088629
H	-0.341842	1.660736	2.051865
H	-0.015061	-1.040686	-1.280884
H	2.426170	-4.549466	-1.020619
H	-2.775068	1.624713	1.824806
H	-2.411729	-1.040741	-1.508499
H	-4.388267	-1.825254	-0.459580
H	-4.506468	2.376437	0.386075
H	-6.824277	-1.834400	-0.732655
H	-6.944860	2.353378	0.142356
H	-8.125070	0.251170	-0.426917

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	1.405182
O1	H37	0.960603
O2	C8	1.390880
O2	C12	1.360627
N3	C8	1.454978
N3	C13	1.336475
N3	N4	1.335093
N4	C16	1.307775
N5	C16	1.347664
N5	C13	1.311575
C6	C7	1.547784
C6	C9	1.533569
C6	C10	1.529330
C6	C11	1.528779
C7	C8	1.527998
C7	H26	1.099976
C8	H27	1.093495
C9	H29	1.092907
C9	H28	1.091910
C9	H30	1.091571
C10	H33	1.093095
C10	H32	1.091830
C10	H31	1.091630
C11	H35	1.092226
C11	H36	1.090270
C11	H34	1.088618
C12	C14	1.392006
C12	C15	1.389833
C13	H38	1.077478
C14	C18	1.381436
C14	H39	1.082774
C15	C19	1.388547
C15	H40	1.081554
C16	H41	1.078968
C17	C20	1.476171
C17	C18	1.397134
C17	C19	1.391594
C18	H42	1.082801
C19	H43	1.082728
C20	C21	1.396250
C20	C22	1.396171
C21	C23	1.386958
C21	H44	1.083206
C22	C24	1.386870
C22	H45	1.083146
C23	C25	1.388273
C23	H46	1.082485
C24	C25	1.388216
C24	H47	1.082472
C25	H48	1.082320

Solvation input


CPCM Dielectric	-0.02974738Eh
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	-1090.78632002	Eh
Nuclear Repulsion	2139.57104946	Eh
Electronic Energy	-3230.35736949	Eh
One Electron Energy	-5732.07605212	Eh
Two Electron Energy	2501.71868263	Eh
Potential Energy	-2176.80113071	Eh
Kinetic Energy	1086.01481068	Eh
Virial Ratio	2.00439360
Dispersion correction	-0.024143569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09012	-13.38135	0.70877
y	17.19022	-15.84339	1.34683
z	-5.58569	4.92972	-0.65596
μ [Debye]			4.21248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78632002	Eh
Final Single Point Energy	-1090.81046359
CPCM Dielectric	-0.02974738	Eh
Nuclear Repulsion	2139.57104946	Eh
Dispersion correction	-0.024143569	Eh

Report data

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