bitertanol_RS_CONF99_water

Title:	bitertanol_RS_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210361
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_CONF99_water
O	3.239603	2.388199	0.634076
O	1.148077	0.873249	1.004138
N	2.079664	-1.055944	0.122750
N	2.605472	-1.721479	1.156140
N	1.655482	-3.144201	-0.298617
C	4.453246	0.935972	-0.811716
C	3.435121	1.024247	0.347245
C	2.062974	0.384258	0.050261
C	5.785344	1.492167	-0.297482
C	4.690580	-0.511169	-1.252136
C	4.004508	1.754663	-2.024537
C	-0.178542	0.658413	0.725805
C	1.507616	-1.915467	-0.723901
C	-0.927598	-0.110535	1.602869
C	-0.777351	1.223875	-0.392497
C	2.333071	-2.962654	0.853043
C	-2.902397	0.250952	0.246369
C	-2.280166	-0.301295	1.365936
C	-2.125732	1.014605	-0.626438
C	-4.342109	0.045623	-0.007454
C	-4.819109	-0.134027	-1.307309
C	-5.259939	0.034212	1.044399
C	-6.172664	-0.316382	-1.548293
C	-6.613692	-0.147970	0.803270
C	-7.076326	-0.322969	-0.494120
H	3.864788	0.505021	1.214449
H	1.734758	0.629941	-0.964323
H	5.708075	2.531959	0.018495
H	6.157153	0.910424	0.549187
H	6.541122	1.443692	-1.083427
H	4.903544	-1.171416	-0.409515
H	5.554610	-0.548473	-1.918130
H	3.852841	-0.929388	-1.811224
H	3.068719	1.391143	-2.454542
H	4.756142	1.685606	-2.813039
H	3.876174	2.811286	-1.791534
H	2.760811	2.464192	1.465418
H	1.011702	-1.605473	-1.630318
H	-0.458978	-0.557047	2.470246
H	-0.209559	1.848263	-1.071019
H	2.634876	-3.777192	1.492380
H	-2.847617	-0.913716	2.055052
H	-2.581088	1.482099	-1.490007
H	-4.126664	-0.151062	-2.139683
H	-4.919848	0.191477	2.060406
H	-6.520263	-0.460034	-2.562973
H	-7.309389	-0.143899	1.632102
H	-8.132597	-0.462516	-0.682429

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	1.407432
O1	H37	0.962365
O2	C8	1.409266
O2	C12	1.372422
N3	C8	1.442122
N3	N4	1.336902
N3	C13	1.335229
N4	C16	1.306363
N5	C16	1.348483
N5	C13	1.308632
C6	C7	1.545174
C6	C9	1.532408
C6	C10	1.531181
C6	C11	1.530541
C7	C8	1.542910
C7	H26	1.098295
C8	H27	1.094288
C9	H29	1.092481
C9	H30	1.091448
C9	H28	1.089486
C10	H32	1.091553
C10	H31	1.091462
C10	H33	1.090547
C11	H34	1.092132
C11	H35	1.091539
C11	H36	1.089593
C12	C15	1.388855
C12	C14	1.386220
C13	H38	1.078712
C14	C18	1.386350
C14	H39	1.082276
C15	C19	1.384433
C15	H40	1.082885
C16	H41	1.078569
C17	C20	1.476264
C17	C19	1.395767
C17	C18	1.394840
C18	H42	1.082562
C19	H43	1.082428
C20	C21	1.396219
C20	C22	1.396043
C21	C23	1.386881
C21	H44	1.082874
C22	C24	1.387076
C22	H45	1.082896
C23	C25	1.388499
C23	H46	1.082144
C24	C25	1.388480
C24	H47	1.082115
C25	H48	1.081962

Solvation input


CPCM Dielectric	-0.03421574Eh
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	-1090.77384988	Eh
Nuclear Repulsion	2145.66648221	Eh
Electronic Energy	-3236.44033209	Eh
One Electron Energy	-5744.14218102	Eh
Two Electron Energy	2507.70184893	Eh
Potential Energy	-2176.80079711	Eh
Kinetic Energy	1086.02694722	Eh
Virial Ratio	2.00437089
Dispersion correction	-0.024675646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.48875	-19.02592	-0.53717
y	6.64124	-6.09476	0.54648
z	-9.26404	8.55759	-0.70645
μ [Debye]			2.64916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77384988	Eh
Final Single Point Energy	-1090.79852553
CPCM Dielectric	-0.03421574	Eh
Nuclear Repulsion	2145.66648221	Eh
Dispersion correction	-0.024675646	Eh

Report data

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