mefenacet_CONF17_water

Title:	mefenacet_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367490
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_CONF17_water
S	1.738162	2.849771	0.783536
O	-0.526358	1.635121	1.241935
O	-1.927103	1.508033	-1.025787
N	-2.473666	-0.667078	-0.746223
N	1.018342	0.506174	-0.070237
C	-2.381124	-1.862246	0.025541
C	-1.951935	0.499988	-0.332760
C	-1.424738	0.544086	1.094941
C	2.865293	1.953602	-0.193958
C	2.291620	0.724223	-0.553464
C	-3.012684	-0.803917	-2.090481
C	-3.332622	-2.140997	0.997786
C	-1.356859	-2.765823	-0.232960
C	0.631900	1.511572	0.621598
C	4.140925	2.316189	-0.598918
C	3.018344	-0.161127	-1.343618
C	-3.249951	-3.322477	1.722700
C	-1.283323	-3.947695	0.488932
C	4.849961	1.420114	-1.382809
C	4.292084	0.194646	-1.751013
C	-2.228331	-4.226749	1.468032
H	-2.251024	0.748674	1.776999
H	-0.947362	-0.383586	1.409161
H	-3.842922	-1.506729	-2.072998
H	-2.257648	-1.173258	-2.786694
H	-3.383568	0.150998	-2.453078
H	-4.131583	-1.436415	1.189657
H	-0.619546	-2.543083	-0.993751
H	4.576002	3.265231	-0.314955
H	2.586399	-1.111297	-1.629246
H	-3.988471	-3.537098	2.483600
H	-0.484533	-4.649314	0.288351
H	5.847876	1.676687	-1.711775
H	4.864270	-0.488724	-2.364108
H	-2.167671	-5.148544	2.031363

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	1.740413
S1	C14	1.743794
O2	C14	1.319714
O2	C8	1.420933
O3	C7	1.223543
N4	C7	1.343577
N4	C11	1.454749
N4	C6	1.425696
N5	C10	1.379236
N5	C14	1.280156
C6	C13	1.390105
C6	C12	1.388636
C7	C8	1.522567
C8	H22	1.090783
C8	H23	1.089586
C9	C10	1.403466
C9	C15	1.386614
C10	C16	1.391516
C11	H25	1.091423
C11	H26	1.086690
C11	H24	1.087909
C12	H27	1.082400
C12	C17	1.388607
C13	C18	1.386851
C13	H28	1.082611
C15	C19	1.385701
C15	H29	1.081946
C16	C20	1.383820
C16	H30	1.082120
C17	C21	1.387902
C17	H31	1.081870
C18	H32	1.081928
C18	C21	1.389082
C19	H33	1.081611
C19	C20	1.395913
C20	H34	1.081793
C21	H35	1.082002

Solvation input


CPCM Dielectric	-0.03617186Eh
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	-1276.38389056	Eh
Nuclear Repulsion	1725.72957783	Eh
Electronic Energy	-3002.11346839	Eh
One Electron Energy	-5173.09132207	Eh
Two Electron Energy	2170.97785367	Eh
Potential Energy	-2548.36534735	Eh
Kinetic Energy	1271.98145679	Eh
Virial Ratio	2.00346108
Dispersion correction	-0.016016379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45225	6.15416	-0.29810
y	-15.27363	12.94415	-2.32948
z	-4.28948	5.00706	0.71758
μ [Debye]			6.24179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38389056	Eh
Final Single Point Energy	-1276.39990694
CPCM Dielectric	-0.03617186	Eh
Nuclear Repulsion	1725.72957783	Eh
Dispersion correction	-0.016016379	Eh

Report data

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