mefenacet_CONF3_gas

Title:	mefenacet_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367513
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_CONF3_gas
S	1.649452	-0.602943	-1.485402
O	-0.840278	0.143487	-1.756623
O	-3.017659	2.280158	0.105023
N	-2.338309	0.259588	0.812850
N	0.469830	1.400316	-0.326298
C	-1.819701	-1.036605	0.582198
C	-2.453994	1.233508	-0.127307
C	-1.927025	1.030714	-1.547962
C	2.575723	0.362348	-0.374196
C	1.764680	1.387887	0.139615
C	-2.767950	0.606070	2.160039
C	-0.660959	-1.441566	1.235965
C	-2.477781	-1.921733	-0.261991
C	0.288270	0.437707	-1.145563
C	3.899838	0.217620	0.009658
C	2.299244	2.283659	1.059535
C	-0.160062	-2.717440	1.035323
C	-1.960822	-3.189657	-0.477633
C	4.413353	1.117750	0.927959
C	3.619194	2.140399	1.446347
C	-0.803104	-3.591725	0.171602
H	-2.732494	0.637443	-2.169357
H	-1.674930	2.028984	-1.909954
H	-2.626369	-0.257861	2.803606
H	-3.821920	0.883476	2.176412
H	-2.191718	1.442387	2.556472
H	-0.144783	-0.747848	1.887644
H	-3.396716	-1.617025	-0.747124
H	4.517043	-0.574124	-0.393386
H	1.678459	3.075940	1.455064
H	0.746055	-3.021319	1.542101
H	-2.472473	-3.870300	-1.145103
H	5.443422	1.025420	1.244653
H	4.043050	2.832421	2.161464
H	-0.405027	-4.583912	0.006643

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	C14	1.746785
S1	C9	1.739121
O2	C8	1.418355
O2	C14	1.316655
O3	C7	1.211269
N4	C11	1.455871
N4	C7	1.358602
N4	C6	1.415016
N5	C14	1.277018
N5	C10	1.376178
C6	C12	1.390715
C6	C13	1.388948
C7	C8	1.528752
C8	H23	1.091390
C8	H22	1.090676
C9	C15	1.386207
C9	C10	1.404821
C10	C16	1.390834
C11	H26	1.090242
C11	H25	1.089988
C11	H24	1.086554
C12	H27	1.082759
C12	C17	1.385283
C13	C18	1.386138
C13	H28	1.082886
C15	H29	1.081779
C15	C19	1.384633
C16	C20	1.382901
C16	H30	1.081446
C17	H31	1.081764
C17	C21	1.387044
C18	H32	1.081932
C18	C21	1.386894
C19	H33	1.081602
C19	C20	1.394713
C20	H34	1.081638
C21	H35	1.081717

Total SCF energy

	Value	Units
Total Energy	-1276.36197144	Eh
Nuclear Repulsion	1823.91426233	Eh
Electronic Energy	-3100.27623376	Eh
One Electron Energy	-5368.14148593	Eh
Two Electron Energy	2267.86525217	Eh
Potential Energy	-2548.39916132	Eh
Kinetic Energy	1272.03718988	Eh
Virial Ratio	2.00339989
Dispersion correction	-0.019663742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.31430	3.90479	0.59049
y	-2.64279	1.33203	-1.31076
z	8.88866	-8.73107	0.15758
μ [Debye]			3.67604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.36197144	Eh
Final Single Point Energy	-1276.38163518
Nuclear Repulsion	1823.91426233	Eh
Dispersion correction	-0.019663742	Eh

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