mefenacet_CONF15_water

Title:	mefenacet_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367491
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_CONF15_water
S	1.637650	2.920987	0.712646
O	-0.701858	1.800408	1.066740
O	-1.932287	1.449299	-1.292432
N	-2.324196	-0.732728	-0.910815
N	0.924311	0.522221	0.022716
C	-2.276184	-1.864896	-0.051420
C	-1.960827	0.500814	-0.519633
C	-1.599591	0.703629	0.946100
C	2.818299	1.907953	-0.071301
C	2.239960	0.662615	-0.362200
C	-2.632556	-0.953437	-2.318592
C	-1.293981	-2.830049	-0.248126
C	-3.221677	-2.027797	0.953087
C	0.506696	1.597549	0.576488
C	4.134314	2.199692	-0.396642
C	3.001733	-0.312791	-0.997562
C	-1.253887	-3.950103	0.567529
C	-3.169200	-3.145511	1.775100
C	4.877734	1.215142	-1.028443
C	4.315595	-0.027553	-1.324902
C	-2.188627	-4.108437	1.583078
H	-2.492049	0.992183	1.502491
H	-1.175768	-0.183044	1.416085
H	-1.745343	-0.864125	-2.945538
H	-3.379342	-0.241561	-2.666031
H	-3.040900	-1.952546	-2.434594
H	-0.558613	-2.699578	-1.032313
H	-3.994709	-1.282877	1.093976
H	4.571503	3.162425	-0.167627
H	2.564873	-1.275772	-1.227651
H	-0.485462	-4.696130	0.414079
H	-3.903623	-3.266943	2.560100
H	5.906848	1.415455	-1.294275
H	4.916145	-0.779659	-1.818826
H	-2.153162	-4.981799	2.220509

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	C9	1.742051
S1	C14	1.746163
O2	C14	1.319887
O2	C8	1.422464
O3	C7	1.223788
N4	C7	1.344130
N4	C11	1.457956
N4	C6	1.422206
N5	C10	1.377971
N5	C14	1.279608
C6	C12	1.391020
C6	C13	1.389075
C7	C8	1.523154
C8	H22	1.090557
C8	H23	1.089358
C9	C10	1.403554
C9	C15	1.386670
C10	C16	1.391186
C11	H25	1.088655
C11	H24	1.090039
C11	H26	1.085551
C12	C17	1.386154
C12	H27	1.082930
C13	H28	1.082744
C13	C18	1.388432
C15	C19	1.386068
C15	H29	1.081867
C16	C20	1.383743
C16	H30	1.082183
C17	H31	1.081934
C17	C21	1.389298
C18	C21	1.387668
C18	H32	1.081826
C19	H33	1.081604
C19	C20	1.395772
C20	H34	1.081797
C21	H35	1.081821

Solvation input


CPCM Dielectric	-0.03654190Eh
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	-1276.38415930	Eh
Nuclear Repulsion	1733.28461835	Eh
Electronic Energy	-3009.66877765	Eh
One Electron Energy	-5188.17286536	Eh
Two Electron Energy	2178.50408771	Eh
Potential Energy	-2548.36303417	Eh
Kinetic Energy	1271.97887486	Eh
Virial Ratio	2.00346333
Dispersion correction	-0.016205707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.34425	5.18004	-0.16421
y	-15.68803	13.41977	-2.26826
z	-3.75715	4.58798	0.83083
μ [Debye]			6.15421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.3841593	Eh
Final Single Point Energy	-1276.40036501
CPCM Dielectric	-0.0365419	Eh
Nuclear Repulsion	1733.28461835	Eh
Dispersion correction	-0.016205707	Eh

Report data

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