mefenacet_CONF36_water

Title:	mefenacet_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367482
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_water
S	1.514802	2.890822	-1.215710
O	-0.735758	2.366042	-0.004039
O	-1.345703	-0.018053	-0.976354
N	-2.340129	-0.751822	0.924251
N	1.120339	1.134785	0.656743
C	-2.530081	-2.055515	0.389272
C	-1.735123	0.184086	0.163822
C	-1.570762	1.553586	0.803873
C	2.874864	1.945888	-0.680336
C	2.456495	1.060239	0.325166
C	-2.961338	-0.429627	2.204390
C	-3.814523	-2.557671	0.223126
C	-1.430021	-2.840117	0.061539
C	0.538204	2.023212	-0.056570
C	4.188002	1.988983	-1.122805
C	3.384283	0.195993	0.898614
C	-3.996615	-3.844110	-0.265667
C	-1.618528	-4.118820	-0.440188
C	5.096967	1.120809	-0.539374
C	4.696535	0.233813	0.460953
C	-2.901159	-4.625716	-0.603252
H	-2.534111	2.065420	0.843243
H	-1.180453	1.491937	1.820728
H	-3.798476	0.259296	2.092300
H	-2.239849	-0.001805	2.899395
H	-3.333004	-1.344889	2.654216
H	-4.672536	-1.947930	0.476993
H	-0.428472	-2.458648	0.210925
H	4.498497	2.675133	-1.899121
H	3.076268	-0.492297	1.674450
H	-4.999292	-4.231132	-0.389188
H	-0.758603	-4.724095	-0.694445
H	6.127703	1.132306	-0.866564
H	5.423287	-0.435461	0.901800
H	-3.045078	-5.626479	-0.988207

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	1.746452
S1	C9	1.740487
O2	C14	1.320330
O2	C8	1.417758
O3	C7	1.221683
N4	C7	1.349151
N4	C11	1.458926
N4	C6	1.421935
N5	C14	1.279453
N5	C10	1.378700
C6	C13	1.390374
C6	C12	1.389085
C7	C8	1.520595
C8	H22	1.091588
C8	H23	1.090933
C9	C15	1.386350
C9	C10	1.403724
C10	C16	1.391601
C11	H24	1.089945
C11	H25	1.089316
C11	H26	1.085442
C12	H27	1.082783
C12	C17	1.388165
C13	C18	1.386487
C13	H28	1.082098
C15	H29	1.081608
C15	C19	1.385762
C16	C20	1.383829
C16	H30	1.081914
C17	C21	1.387406
C17	H31	1.081852
C18	C21	1.388768
C18	H32	1.081885
C19	H33	1.081481
C19	C20	1.395622
C20	H34	1.081870
C21	H35	1.081864

Solvation input


CPCM Dielectric	-0.04191501Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1276.38321046	Eh
Nuclear Repulsion	1704.20301795	Eh
Electronic Energy	-2980.58622841	Eh
One Electron Energy	-5130.58793770	Eh
Two Electron Energy	2150.00170930	Eh
Potential Energy	-2548.36412016	Eh
Kinetic Energy	1271.98090971	Eh
Virial Ratio	2.00346098
Dispersion correction	-0.014942160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.38810	6.34294	-1.04516
y	-12.83218	12.53491	-0.29728
z	8.30594	-6.24111	2.06483
μ [Debye]			5.93077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38321046	Eh
Final Single Point Energy	-1276.39815262
CPCM Dielectric	-0.04191501	Eh
Nuclear Repulsion	1704.20301795	Eh
Dispersion correction	-0.014942160	Eh

Report data

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