bitertanol_RS_CONF18_water

Title:	bitertanol_RS_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438636
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF18_water
O	2.912886	2.076735	1.243918
O	1.073971	0.182759	1.050501
N	2.251574	-1.097336	-0.490523
N	2.050450	-1.392703	-1.779817
N	2.767661	-3.198888	-0.660802
C	4.492933	1.107740	-0.264453
C	3.298653	0.844394	0.681726
C	2.040221	0.233156	0.031013
C	4.091212	1.977168	-1.458078
C	5.574233	1.831522	0.548529
C	5.114736	-0.194930	-0.780496
C	-0.254772	0.166717	0.747698
C	2.679655	-2.182971	0.160808
C	-0.774614	0.023271	-0.532230
C	-1.117973	0.301564	1.831311
C	2.375847	-2.657767	-1.832335
C	-3.033705	0.163579	0.354402
C	-2.150858	0.025442	-0.713341
C	-2.485200	0.299528	1.632476
C	-4.494744	0.165087	0.144361
C	-5.355802	-0.396550	1.089731
C	-5.052690	0.728885	-1.005301
C	-6.728709	-0.393197	0.892878
C	-6.425070	0.728308	-1.204458
C	-7.270073	0.168165	-0.255767
H	3.644007	0.154419	1.467576
H	1.709340	0.853582	-0.805519
H	3.408913	1.459112	-2.134916
H	3.617813	2.910331	-1.151074
H	4.975767	2.238385	-2.041664
H	5.255418	2.813339	0.894828
H	6.464061	1.974581	-0.066894
H	5.874144	1.247139	1.422183
H	6.073367	0.028139	-1.252430
H	4.511597	-0.691474	-1.539304
H	5.312813	-0.905350	0.025311
H	2.308751	1.904068	1.973096
H	2.907602	-2.196420	1.214684
H	-0.143195	-0.108838	-1.399349
H	-0.713270	0.421954	2.828083
H	2.323323	-3.217308	-2.752614
H	-2.531958	-0.109124	-1.717563
H	-3.132739	0.429247	2.490278
H	-4.951497	-0.858927	1.981540
H	-4.412303	1.191747	-1.745578
H	-7.376660	-0.838509	1.636434
H	-6.835481	1.174919	-2.100686
H	-8.340967	0.169581	-0.410166

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	1.408382
O1	H37	0.962545
O2	C8	1.405537
O2	C12	1.362903
N3	N4	1.337898
N3	C13	1.336446
N3	C8	1.444603
N4	C16	1.307298
N5	C13	1.309533
N5	C16	1.348636
C6	C7	1.546257
C6	C9	1.530368
C6	C10	1.534278
C6	C11	1.532935
C7	H26	1.101315
C7	C8	1.542949
C8	H27	1.092793
C9	H30	1.091441
C9	H29	1.090482
C9	H28	1.091798
C10	H32	1.091332
C10	H31	1.088821
C10	H33	1.093033
C11	H35	1.089092
C11	H34	1.091538
C11	H36	1.092363
C12	C14	1.388895
C12	C15	1.391947
C13	H38	1.078330
C14	C18	1.388111
C14	H39	1.080758
C15	H40	1.082512
C15	C19	1.381611
C16	H41	1.078313
C17	C18	1.392327
C17	C20	1.476060
C17	C19	1.397431
C18	H42	1.082500
C19	H43	1.082570
C20	C21	1.396632
C20	C22	1.396744
C21	H44	1.082857
C21	C23	1.386952
C22	H45	1.082750
C22	C24	1.386755
C23	H46	1.082136
C23	C25	1.388376
C24	H47	1.082184
C24	C25	1.388454
C25	H48	1.081968

Solvation input


CPCM Dielectric	-0.03272207Eh
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	-1090.77545788	Eh
Nuclear Repulsion	2130.27652209	Eh
Electronic Energy	-3221.05197997	Eh
One Electron Energy	-5713.08992663	Eh
Two Electron Energy	2492.03794666	Eh
Potential Energy	-2176.77213313	Eh
Kinetic Energy	1085.99667525	Eh
Virial Ratio	2.00440037
Dispersion correction	-0.024267196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.00387	-19.04113	-0.03725
y	9.30447	-8.78159	0.52288
z	-2.53751	3.27738	0.73987
μ [Debye]			2.30478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77545788	Eh
Final Single Point Energy	-1090.79972507
CPCM Dielectric	-0.03272207	Eh
Nuclear Repulsion	2130.27652209	Eh
Dispersion correction	-0.024267196	Eh

Report data

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