mefenacet_CONF22_water

Title:	mefenacet_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367486
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_CONF22_water
S	1.628082	2.868242	-0.866413
O	-0.711888	1.753548	-1.216735
O	-2.086991	1.563075	1.081454
N	-2.395707	-0.654480	0.853796
N	0.868899	0.522460	-0.051907
C	-2.211461	-1.853665	0.112019
C	-2.046675	0.557545	0.385652
C	-1.619051	0.667311	-1.071251
C	2.779018	1.888871	-0.001121
C	2.179541	0.669512	0.350373
C	-2.766915	-0.770883	2.259085
C	-1.226147	-2.752061	0.507477
C	-3.023068	-2.145839	-0.976458
C	0.479182	1.567152	-0.680072
C	4.093738	2.182700	0.327019
C	2.919778	-0.277295	1.051284
C	-1.044722	-3.932044	-0.196435
C	-2.825627	-3.321563	-1.688044
C	4.815801	1.226221	1.022920
C	4.232984	0.009464	1.380595
C	-1.840213	-4.217196	-1.298845
H	-1.177498	-0.244479	-1.470104
H	-2.485854	0.923926	-1.680917
H	-1.913462	-0.614339	2.919046
H	-3.164686	-1.765770	2.434105
H	-3.541667	-0.049764	2.512483
H	-0.595797	-2.522520	1.357508
H	-3.802014	-1.454067	-1.271320
H	4.547150	3.124896	0.049472
H	2.468481	-1.221056	1.328198
H	-0.272706	-4.624903	0.110879
H	-3.452695	-3.540616	-2.541958
H	5.844209	1.427881	1.290383
H	4.817049	-0.721581	1.923400
H	-1.691974	-5.134952	-1.852126

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	1.741422
S1	C14	1.745717
O2	C14	1.319621
O2	C8	1.422681
O3	C7	1.223461
N4	C7	1.345357
N4	C11	1.458143
N4	C6	1.422049
N5	C10	1.378853
N5	C14	1.279786
C6	C13	1.388832
C6	C12	1.390808
C7	C8	1.522326
C8	H22	1.088767
C8	H23	1.090363
C9	C10	1.403480
C9	C15	1.386542
C10	C16	1.391284
C11	H24	1.090154
C11	H26	1.088331
C11	H25	1.085658
C12	C17	1.385917
C12	H27	1.082859
C13	H28	1.082704
C13	C18	1.388404
C15	H29	1.081826
C15	C19	1.385823
C16	H30	1.082144
C16	C20	1.383903
C17	H31	1.081898
C17	C21	1.389038
C18	C21	1.387327
C18	H32	1.081835
C19	H33	1.081585
C19	C20	1.395745
C20	H34	1.081756
C21	H35	1.081837

Solvation input


CPCM Dielectric	-0.03641629Eh
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	-1276.38364293	Eh
Nuclear Repulsion	1738.43883448	Eh
Electronic Energy	-3014.82247741	Eh
One Electron Energy	-5198.44726001	Eh
Two Electron Energy	2183.62478260	Eh
Potential Energy	-2548.37059561	Eh
Kinetic Energy	1271.98695268	Eh
Virial Ratio	2.00345655
Dispersion correction	-0.016331056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.96589	4.96466	-0.00123
y	-15.45839	13.14806	-2.31034
z	4.63267	-5.29367	-0.66100
μ [Debye]			6.10802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38364293	Eh
Final Single Point Energy	-1276.39997399
CPCM Dielectric	-0.03641629	Eh
Nuclear Repulsion	1738.43883448	Eh
Dispersion correction	-0.016331056	Eh

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