mefenacet_CONF17_gas

Title:	mefenacet_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367515
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_gas
S	1.772973	2.842145	0.714397
O	-0.503265	1.683349	1.267914
O	-1.940840	1.568900	-0.998548
N	-2.542044	-0.593820	-0.687665
N	0.990141	0.480118	-0.026200
C	-2.370687	-1.807513	0.030344
C	-1.965601	0.581083	-0.305195
C	-1.425888	0.622683	1.125909
C	2.861969	1.880405	-0.241003
C	2.254973	0.650124	-0.540521
C	-3.159806	-0.696868	-1.997448
C	-3.438650	-2.353198	0.731658
C	-1.147653	-2.469265	0.004688
C	0.636218	1.521441	0.627821
C	4.137837	2.193114	-0.681911
C	2.950134	-0.280886	-1.305445
C	-3.281821	-3.549575	1.415179
C	-0.991669	-3.658915	0.698633
C	4.814400	1.251952	-1.439378
C	4.223498	0.026757	-1.747402
C	-2.057921	-4.202503	1.401271
H	-2.249590	0.853636	1.804050
H	-0.977225	-0.317282	1.445978
H	-4.078583	-1.278026	-1.927187
H	-2.495320	-1.188643	-2.711238
H	-3.395395	0.295451	-2.370163
H	-4.387860	-1.831935	0.746969
H	-0.316978	-2.024175	-0.528770
H	4.595615	3.143819	-0.443632
H	2.488190	-1.229344	-1.544710
H	-4.114600	-3.967848	1.965149
H	-0.034313	-4.163124	0.689568
H	5.811609	1.472120	-1.795539
H	4.770034	-0.692783	-2.342300
H	-1.934100	-5.132464	1.939847

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	1.738863
S1	C14	1.744697
O2	C14	1.316949
O2	C8	1.412944
O3	C7	1.207118
N4	C7	1.363439
N4	C11	1.451820
N4	C6	1.420546
N5	C10	1.375946
N5	C14	1.279593
C6	C13	1.390822
C6	C12	1.389301
C7	C8	1.530059
C8	H22	1.091650
C8	H23	1.089622
C9	C10	1.404189
C9	C15	1.385650
C10	C16	1.391092
C11	H24	1.089418
C11	H25	1.092191
C11	H26	1.085871
C12	H27	1.083028
C12	C17	1.386764
C13	C18	1.386058
C13	H28	1.082914
C15	C19	1.384659
C15	H29	1.081747
C16	C20	1.382543
C16	H30	1.081764
C17	C21	1.387242
C17	H31	1.082100
C18	H32	1.082053
C18	C21	1.387833
C19	H33	1.081550
C19	C20	1.394685
C20	H34	1.081824
C21	H35	1.081769

Total SCF energy

	Value	Units
Total Energy	-1276.36634669	Eh
Nuclear Repulsion	1733.54647265	Eh
Electronic Energy	-3009.91281934	Eh
One Electron Energy	-5187.57245505	Eh
Two Electron Energy	2177.65963570	Eh
Potential Energy	-2548.38909588	Eh
Kinetic Energy	1272.02274919	Eh
Virial Ratio	2.00341472
Dispersion correction	-0.016321700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.64632	6.38205	-0.26427
y	-15.18016	13.74225	-1.43791
z	-4.13590	4.56555	0.42965
μ [Debye]			3.87325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.36634669	Eh
Final Single Point Energy	-1276.38266839
Nuclear Repulsion	1733.54647265	Eh
Dispersion correction	-0.016321700	Eh

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