mefenacet_CONF36_octanol

Title:	mefenacet_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367498
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
mefenacet_CONF36_octanol
S	1.513064	2.893483	-1.212088
O	-0.737888	2.384930	0.011690
O	-1.325808	0.005138	-0.967039
N	-2.352627	-0.738788	0.913194
N	1.109433	1.147241	0.666109
C	-2.525731	-2.044349	0.381007
C	-1.730077	0.200360	0.164348
C	-1.568041	1.566993	0.816786
C	2.866159	1.936119	-0.678974
C	2.442707	1.058957	0.332644
C	-2.978654	-0.418927	2.189457
C	-3.803026	-2.573036	0.240058
C	-1.417389	-2.808756	0.031688
C	0.532038	2.036122	-0.048393
C	4.177621	1.961070	-1.127638
C	3.363536	0.187764	0.907266
C	-3.969876	-3.864381	-0.241088
C	-1.591524	-4.091274	-0.464824
C	5.079036	1.084639	-0.544815
C	4.673757	0.207860	0.462582
C	-2.866540	-4.624895	-0.600112
H	-2.530054	2.080526	0.867793
H	-1.169036	1.494733	1.830362
H	-3.815259	0.272044	2.077780
H	-2.260360	0.005452	2.890780
H	-3.355362	-1.333627	2.637448
H	-4.668925	-1.979537	0.506950
H	-0.420009	-2.408369	0.158856
H	4.492974	2.638926	-1.909782
H	3.049230	-0.492001	1.688656
H	-4.967589	-4.271525	-0.342417
H	-0.724557	-4.678884	-0.737963
H	6.108087	1.081229	-0.878824
H	5.395574	-0.467628	0.903037
H	-2.998147	-5.629454	-0.980600

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.746902
S1	C9	1.741155
O2	C14	1.318328
O2	C8	1.416458
O3	C7	1.217202
N4	C7	1.352900
N4	C11	1.457075
N4	C6	1.420450
N5	C14	1.278283
N5	C10	1.377176
C6	C13	1.390958
C6	C12	1.389554
C7	C8	1.523029
C8	H22	1.091690
C8	H23	1.091679
C9	C15	1.386310
C9	C10	1.404313
C10	C16	1.391795
C11	H24	1.090789
C11	H25	1.089907
C11	H26	1.085947
C12	H27	1.083168
C12	C17	1.388133
C13	C18	1.386254
C13	H28	1.082242
C15	C19	1.385772
C15	H29	1.081982
C16	C20	1.383773
C16	H30	1.082330
C17	C21	1.387310
C17	H31	1.082342
C18	C21	1.388784
C18	H32	1.082369
C19	C20	1.395651
C19	H33	1.081906
C20	H34	1.082268
C21	H35	1.082234

Solvation input


CPCM Dielectric	-0.03358800Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1276.38855128	Eh
Nuclear Repulsion	1706.02953020	Eh
Electronic Energy	-2982.41808148	Eh
One Electron Energy	-5133.99978969	Eh
Two Electron Energy	2151.58170822	Eh
Potential Energy	-2548.37328134	Eh
Kinetic Energy	1271.98473006	Eh
Virial Ratio	2.00346217
Dispersion correction	-0.014953035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.38652	6.38172	-1.00481
y	-12.91388	12.61575	-0.29813
z	8.26398	-6.37539	1.88858
μ [Debye]			5.49009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38855128	Eh
Final Single Point Energy	-1276.40350431
CPCM Dielectric	-0.033588	Eh
Nuclear Repulsion	1706.0295302	Eh
Dispersion correction	-0.014953035	Eh

Report data

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