pentoxazone_CONF3_water

Title:	pentoxazone_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362901
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClFNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
pentoxazone_CONF3_water
Cl	3.494335	-2.737794	0.370892
F	-1.526949	-2.705460	0.553049
O	3.141125	0.084630	0.163357
O	-3.344623	1.321475	0.961027
O	-2.608552	-0.935151	-1.584205
O	-1.482501	1.318817	2.203992
N	-1.705264	0.014936	0.306060
C	3.202790	1.516969	0.202376
C	2.929536	2.150397	-1.171247
C	4.648452	1.901084	0.560494
C	4.310705	2.460274	-1.743475
C	5.087807	2.902981	-0.508411
C	1.955698	-0.530101	0.231158
C	0.718918	0.104499	0.199937
C	-0.453669	-0.631337	0.313980
C	1.976359	-1.926577	0.343824
C	-0.395719	-2.005950	0.435583
C	0.814600	-2.666493	0.440246
C	-2.706966	-0.204963	-0.628443
C	-3.804252	0.649441	-0.170377
C	-2.104365	0.925822	1.259522
C	-5.041809	0.830411	-0.639390
C	-5.993593	1.787761	-0.003647
C	-5.574105	0.086608	-1.818059
H	2.500222	1.874181	0.959612
H	2.380649	3.082799	-1.019752
H	2.314699	1.520787	-1.816475
H	5.277531	1.009720	0.510285
H	4.726554	2.292392	1.574387
H	4.282696	3.213420	-2.531432
H	4.759496	1.557667	-2.167149
H	6.168572	2.911404	-0.651087
H	4.787891	3.916197	-0.228694
H	0.641390	1.176432	0.079711
H	0.846736	-3.743442	0.537042
H	-6.823989	1.235015	0.441129
H	-5.549919	2.415611	0.764148
H	-6.426077	2.433323	-0.770086
H	-6.535151	-0.358517	-1.553067
H	-5.769585	0.785210	-2.634302
H	-4.923019	-0.698237	-2.186336

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.721353
F2	C17	1.335213
O3	C8	1.434197
O3	C13	1.337060
O4	C21	1.335620
O4	C20	1.393902
O5	C19	1.206789
O6	C21	1.197156
N7	C15	1.408624
N7	C19	1.387465
N7	C21	1.377710
C8	H25	1.092982
C8	C10	1.538093
C8	C9	1.537120
C9	H26	1.092521
C9	C11	1.526793
C9	H27	1.091216
C10	H29	1.089587
C10	C12	1.529506
C10	H28	1.092150
C11	H30	1.090362
C11	C12	1.524880
C11	H31	1.093441
C12	H32	1.090174
C12	H33	1.093068
C13	C14	1.390438
C13	C16	1.401166
C14	C15	1.389036
C14	H34	1.081437
C15	C17	1.381197
C16	C18	1.380745
C17	C18	1.378844
C18	H35	1.081768
C19	C20	1.464195
C20	C22	1.335766
C22	C23	1.492173
C22	C24	1.491926
C23	H36	1.092205
C23	H38	1.091431
C23	H37	1.086532
C24	H40	1.092021
C24	H41	1.084215
C24	H39	1.091772

Solvation input


CPCM Dielectric	-0.03422236Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.89698883	Eh
Nuclear Repulsion	2229.42413093	Eh
Electronic Energy	-3803.32111976	Eh
One Electron Energy	-6587.80591122	Eh
Two Electron Energy	2784.48479146	Eh
Potential Energy	-3142.56253377	Eh
Kinetic Energy	1568.66554494	Eh
Virial Ratio	2.00333496
Dispersion correction	-0.019292570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84621	-0.48732	-1.33353
y	29.56233	-27.93418	1.62815
z	-11.50681	10.60276	-0.90405
μ [Debye]			5.82204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.89698883	Eh
Final Single Point Energy	-1573.9162814
CPCM Dielectric	-0.03422236	Eh
Nuclear Repulsion	2229.42413093	Eh
Dispersion correction	-0.019292570	Eh

Report data

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