Etoxazole_CONF12_water

Title:	Etoxazole_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343061
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23F2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Etoxazole_CONF12_water
F	2.028259	1.716776	0.788313
F	4.296663	-2.064632	-0.794048
O	1.577161	-1.875919	-0.752779
O	-0.527354	-0.582096	0.743704
N	1.200242	0.202887	-1.520654
C	-5.062156	1.251853	0.159846
C	-3.731005	0.799020	-0.430228
C	0.065354	-0.592458	-1.997830
C	-1.241159	-0.103356	-1.427790
C	-6.026586	1.756986	-0.911890
C	-4.817447	2.384581	1.163328
C	-5.719618	0.069138	0.882657
C	-2.733930	0.330979	0.431557
C	-1.509626	-0.112416	-0.048768
C	-3.460503	0.817340	-1.791649
C	0.453059	-2.036509	-1.630825
C	-2.231846	0.371840	-2.269128
C	1.916826	-0.578277	-0.824281
C	3.101301	-0.193843	-0.048459
C	-0.719892	-0.650331	2.150762
C	3.119077	0.952568	0.740805
C	4.257956	-0.968000	-0.034054
C	0.530328	-1.229917	2.764861
C	4.208435	1.317126	1.504619
C	5.370279	-0.643522	0.712631
C	5.334004	0.508372	1.483662
H	-0.002750	-0.494317	-3.081843
H	-6.271654	0.984268	-1.642544
H	-5.627640	2.617819	-1.451442
H	-6.961594	2.069992	-0.444528
H	-4.342783	3.243181	0.684826
H	-4.181270	2.068996	1.991180
H	-5.764058	2.722259	1.590268
H	-6.680074	0.369550	1.306564
H	-5.103685	-0.304995	1.701677
H	-5.903169	-0.760680	0.197756
H	-2.928819	0.312696	1.495732
H	-4.194065	1.171526	-2.501868
H	-0.323983	-2.600947	-1.118291
H	0.776331	-2.601518	-2.506434
H	-2.043261	0.391917	-3.336369
H	-0.917675	0.347972	2.553564
H	-1.585041	-1.279411	2.382887
H	0.393812	-1.311849	3.842857
H	1.399385	-0.595877	2.589050
H	0.742059	-2.227278	2.379223
H	4.171346	2.213514	2.108364
H	6.246280	-1.276908	0.687098
H	6.195532	0.779355	2.077862

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.332725
F2	C22	1.334800
O3	C16	1.435395
O3	C18	1.343265
O4	C20	1.421808
O4	C14	1.346651
N5	C8	1.465688
N5	C18	1.268324
C6	C7	1.524863
C6	C11	1.532949
C6	C10	1.527712
C6	C12	1.534121
C7	C15	1.388155
C7	C13	1.398533
C8	H27	1.090575
C8	C16	1.539575
C8	C9	1.507031
C9	C14	1.404941
C9	C17	1.383879
C10	H30	1.091164
C10	H29	1.091470
C10	H28	1.091333
C11	H31	1.091542
C11	H32	1.090713
C11	H33	1.091960
C12	H34	1.091980
C12	H35	1.090937
C12	H36	1.091503
C13	C14	1.387887
C13	H37	1.082028
C15	H38	1.080728
C15	C17	1.391422
C16	H39	1.088612
C16	H40	1.091069
C17	H41	1.083961
C18	C19	1.467198
C19	C21	1.391945
C19	C22	1.391897
C20	C23	1.508671
C20	H42	1.094521
C20	H43	1.094580
C21	C24	1.379498
C22	C25	1.378436
C23	H46	1.090081
C23	H44	1.089690
C23	H45	1.090035
C24	C26	1.386156
C24	H47	1.081386
C25	H48	1.081299
C25	C26	1.386602
C26	H49	1.081081

Solvation input


CPCM Dielectric	-0.03243391Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.09123715	Eh
Nuclear Repulsion	2413.43861601	Eh
Electronic Energy	-3632.52985315	Eh
One Electron Energy	-6463.17121464	Eh
Two Electron Energy	2830.64136148	Eh
Potential Energy	-2433.02048036	Eh
Kinetic Energy	1213.92924321	Eh
Virial Ratio	2.00425230
Dispersion correction	-0.025505846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.29318	46.20287	-0.09031
y	5.53191	-6.00169	-0.46978
z	10.95557	-9.53337	1.42220
μ [Debye]			3.81398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09123715	Eh
Final Single Point Energy	-1219.11674299
CPCM Dielectric	-0.03243391	Eh
Nuclear Repulsion	2413.43861601	Eh
Dispersion correction	-0.025505846	Eh

Report data

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