bitertanol_RS_CONF111_octanol

Title:	bitertanol_RS_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210467
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF111_octanol
O	2.293479	1.818560	1.127504
O	1.047819	-0.500888	1.024129
N	2.655201	-1.566217	-0.204245
N	3.501852	-2.100718	0.679508
N	3.132664	-3.520717	-1.010723
C	3.852871	1.438922	-0.631057
C	3.016662	0.793600	0.496434
C	2.021099	-0.293427	0.024351
C	2.974767	2.249146	-1.589120
C	4.873469	2.375248	0.023337
C	4.622986	0.386937	-1.432866
C	-0.259235	-0.231462	0.755983
C	2.435225	-2.431254	-1.201860
C	-0.675767	0.857123	-0.001553
C	-1.203571	-1.087403	1.311155
C	3.764746	-3.267435	0.154948
C	-2.993395	0.218972	0.331466
C	-2.029448	1.065294	-0.213833
C	-2.552154	-0.855311	1.106296
C	-4.431659	0.455934	0.099628
C	-4.889702	0.909784	-1.139001
C	-5.367609	0.234021	1.111577
C	-6.240074	1.136358	-1.358172
C	-6.718480	0.457804	0.891623
C	-7.160818	0.910613	-0.343948
H	3.710999	0.319464	1.202653
H	1.551163	-0.012295	-0.922135
H	3.594776	2.708299	-2.361792
H	2.238416	1.631447	-2.108822
H	2.440439	3.053724	-1.083812
H	5.497233	2.847723	-0.738345
H	5.540189	1.829914	0.696171
H	4.398828	3.171287	0.596845
H	5.205890	-0.276910	-0.791222
H	5.325125	0.882839	-2.105753
H	3.976838	-0.227723	-2.060795
H	1.988315	1.504613	1.983975
H	1.781624	-2.216877	-2.033031
H	0.033664	1.567941	-0.402930
H	-0.877992	-1.937321	1.897516
H	4.438740	-3.965500	0.626562
H	-2.333630	1.929176	-0.791473
H	-3.269443	-1.545763	1.532233
H	-4.187533	1.068580	-1.948339
H	-5.037583	-0.096611	2.088786
H	-6.574519	1.481775	-2.328068
H	-7.426551	0.286690	1.692338
H	-8.214973	1.086017	-0.515252

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	1.404203
O1	H37	0.961889
O2	C8	1.410628
O2	C12	1.361206
N3	C8	1.440255
N3	C13	1.338624
N3	N4	1.335488
N4	C16	1.305950
N5	C16	1.349988
N5	C13	1.307625
C6	C7	1.544967
C6	C10	1.531848
C6	C9	1.531475
C6	C11	1.530571
C7	C8	1.547784
C7	H26	1.098023
C8	H27	1.093486
C9	H29	1.092637
C9	H28	1.091904
C9	H30	1.090041
C10	H32	1.092982
C10	H31	1.092004
C10	H33	1.089896
C11	H34	1.091869
C11	H35	1.091648
C11	H36	1.090692
C12	C15	1.390188
C12	C14	1.390100
C13	H38	1.078887
C14	C18	1.385947
C14	H39	1.081507
C15	C19	1.383658
C15	H40	1.082673
C16	H41	1.078880
C17	C20	1.475975
C17	C19	1.396116
C17	C18	1.393846
C18	H42	1.082814
C19	H43	1.082890
C20	C21	1.396419
C20	C22	1.396169
C21	C23	1.386678
C21	H44	1.083183
C22	C24	1.386835
C22	H45	1.083131
C23	C25	1.388301
C23	H46	1.082527
C24	C25	1.388285
C24	H47	1.082492
C25	H48	1.082291

Solvation input


CPCM Dielectric	-0.02944569Eh
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	-1090.78333970	Eh
Nuclear Repulsion	2128.67681062	Eh
Electronic Energy	-3219.46015032	Eh
One Electron Energy	-5709.92725013	Eh
Two Electron Energy	2490.46709981	Eh
Potential Energy	-2176.78845445	Eh
Kinetic Energy	1086.00511475	Eh
Virial Ratio	2.00439982
Dispersion correction	-0.024388924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.44595	-13.99285	-0.54690
y	14.16595	-13.31332	0.85262
z	-7.34059	6.85465	-0.48594
μ [Debye]			2.85565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7833397	Eh
CPCM Dielectric	-0.02944569	Eh
Nuclear Repulsion	2128.67681062	Eh
Dispersion correction	-0.024388924	Eh

Report data

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