mefenacet_CONF50_water

Title:	mefenacet_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367478
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_CONF50_water
S	1.555764	3.085074	-0.799624
O	-0.831564	2.362487	-0.027928
O	-1.385374	0.059543	-1.240856
N	-2.334660	-0.867337	0.596154
N	0.943387	1.055984	0.700605
C	-2.324840	-2.170868	0.026571
C	-1.793396	0.155977	-0.092816
C	-1.731605	1.489904	0.635942
C	2.850091	2.073958	-0.221905
C	2.315421	1.041017	0.563623
C	-2.884867	-0.698783	1.936645
C	-1.118072	-2.790284	-0.280274
C	-3.522502	-2.837808	-0.198548
C	0.446808	2.041914	0.053204
C	4.212404	2.192662	-0.452182
C	3.173472	0.102915	1.129552
C	-1.114861	-4.066722	-0.822475
C	-3.513017	-4.120015	-0.729687
C	5.050690	1.249096	0.120150
C	4.534068	0.215102	0.902613
C	-2.310582	-4.735518	-1.048998
H	-2.705521	1.980763	0.594537
H	-1.451300	1.382775	1.684618
H	-3.468278	-1.577543	2.193531
H	-3.551789	0.159845	1.989939
H	-2.097858	-0.590309	2.684123
H	-0.182138	-2.280577	-0.089507
H	-4.463013	-2.356755	0.040296
H	4.614001	2.993774	-1.058264
H	2.774339	-0.698930	1.736818
H	-0.172631	-4.541243	-1.063399
H	-4.449697	-4.634724	-0.898598
H	6.117770	1.318196	-0.042816
H	5.207806	-0.509885	1.339797
H	-2.304562	-5.733570	-1.466490

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	1.741091
S1	C14	1.745074
O2	C14	1.320449
O2	C8	1.418520
O3	C7	1.222202
N4	C7	1.347152
N4	C11	1.458785
N4	C6	1.422573
N5	C14	1.279757
N5	C10	1.378936
C6	C12	1.390726
C6	C13	1.389202
C7	C8	1.521272
C8	H23	1.090765
C8	H22	1.091407
C9	C15	1.386728
C9	C10	1.403529
C10	C16	1.391604
C11	H26	1.090813
C11	H25	1.088516
C11	H24	1.085623
C12	H27	1.082666
C12	C17	1.386826
C13	H28	1.083060
C13	C18	1.387895
C15	H29	1.081848
C15	C19	1.385859
C16	C20	1.383947
C16	H30	1.082143
C17	H31	1.082133
C17	C21	1.388650
C18	C21	1.388039
C18	H32	1.082047
C19	H33	1.081662
C19	C20	1.395812
C20	H34	1.081970
C21	H35	1.081870

Solvation input


CPCM Dielectric	-0.04182382Eh
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	-1276.38283467	Eh
Nuclear Repulsion	1711.28553979	Eh
Electronic Energy	-2987.66837446	Eh
One Electron Energy	-5144.67836127	Eh
Two Electron Energy	2157.00998681	Eh
Potential Energy	-2548.35731758	Eh
Kinetic Energy	1271.97448291	Eh
Virial Ratio	2.00346575
Dispersion correction	-0.015197423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54396	5.64031	-0.90366
y	-13.97352	13.47527	-0.49824
z	7.26245	-5.11905	2.14341
μ [Debye]			6.04661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38283467	Eh
Final Single Point Energy	-1276.39803209
CPCM Dielectric	-0.04182382	Eh
Nuclear Repulsion	1711.28553979	Eh
Dispersion correction	-0.015197423	Eh

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