mefenacet_CONF4_water

Title:	mefenacet_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367480
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_CONF4_water
S	1.664423	0.677474	1.436763
O	-0.815150	1.375277	1.059678
O	-2.964406	1.425384	-1.786225
N	-2.332024	-0.459729	-0.747163
N	0.512371	1.198055	-0.833379
C	-1.777762	-1.162735	0.355557
C	-2.421344	0.880139	-0.832005
C	-1.921972	1.797907	0.276474
C	2.608974	0.518918	-0.014886
C	1.813256	0.842068	-1.125684
C	-2.785554	-1.236630	-1.896664
C	-0.642645	-1.942678	0.163330
C	-2.378999	-1.105046	1.606288
C	0.315816	1.134645	0.429537
C	3.935545	0.137564	-0.146245
C	2.366764	0.777314	-2.400702
C	-0.105110	-2.653348	1.225430
C	-1.823710	-1.801146	2.670292
C	4.468757	0.079901	-1.423844
C	3.690451	0.396664	-2.538354
C	-0.688913	-2.578632	2.482581
H	-1.699442	2.758352	-0.190534
H	-2.733314	1.951597	0.988675
H	-2.641656	-2.291282	-1.686604
H	-2.224439	-0.985108	-2.795812
H	-3.845577	-1.073291	-2.087010
H	-0.177554	-1.990344	-0.813417
H	-3.273306	-0.511798	1.749985
H	4.538857	-0.110729	0.716820
H	1.764495	1.021706	-3.265651
H	0.779716	-3.256533	1.071230
H	-2.288294	-1.744538	3.645793
H	5.500464	-0.217040	-1.555500
H	4.128005	0.341199	-3.526135
H	-0.263917	-3.127850	3.312213

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	1.739138
S1	C14	1.744205
O2	C8	1.420239
O2	C14	1.316839
O3	C7	1.225865
N4	C7	1.345519
N4	C6	1.420357
N4	C11	1.459663
N5	C14	1.279692
N5	C10	1.380026
C6	C12	1.390594
C6	C13	1.388936
C7	C8	1.523285
C8	H23	1.090471
C8	H22	1.090904
C9	C10	1.404089
C9	C15	1.386534
C10	C16	1.391487
C11	H25	1.089303
C11	H24	1.084953
C11	H26	1.089293
C12	H27	1.082874
C12	C17	1.386381
C13	C18	1.387446
C13	H28	1.082764
C15	H29	1.081904
C15	C19	1.385604
C16	C20	1.384193
C16	H30	1.081939
C17	H31	1.081909
C17	C21	1.388106
C18	C21	1.388339
C18	H32	1.081963
C19	H33	1.081631
C19	C20	1.395791
C20	H34	1.081777
C21	H35	1.081920

Solvation input


CPCM Dielectric	-0.03391538Eh
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	-1276.37994470	Eh
Nuclear Repulsion	1822.65702411	Eh
Electronic Energy	-3099.03696882	Eh
One Electron Energy	-5366.36527069	Eh
Two Electron Energy	2267.32830188	Eh
Potential Energy	-2548.37115032	Eh
Kinetic Energy	1271.99120562	Eh
Virial Ratio	2.00345029
Dispersion correction	-0.019602944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.31782	4.19492	0.87710
y	-8.48519	6.89610	-1.58909
z	-3.94907	5.33336	1.38429
μ [Debye]			5.80218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.3799447	Eh
Final Single Point Energy	-1276.39954765
CPCM Dielectric	-0.03391538	Eh
Nuclear Repulsion	1822.65702411	Eh
Dispersion correction	-0.019602944	Eh

Report data

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