metosulam_CONF97_water

Title:	metosulam_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429832
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13Cl2N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
metosulam_CONF97_water
Cl	1.080322	-1.149622	-1.331669
Cl	4.365813	0.942193	2.372209
S	0.764272	1.468497	0.892882
O	-3.683500	1.368809	-2.084841
O	0.553054	2.221074	2.113967
O	1.277141	2.108647	-0.299874
O	-5.478082	-2.123618	0.527017
N	-2.597587	0.444650	-0.354417
N	1.723645	0.171930	1.235100
N	-1.501713	1.200621	-0.482005
N	-1.308088	-0.220237	1.279425
N	-3.418603	-1.290807	1.030902
C	-0.800083	0.735717	0.511786
C	2.835416	-0.154300	0.439801
C	-2.475328	-0.415719	0.701824
C	-3.718074	0.474934	-1.134664
C	2.678451	-0.801599	-0.785043
C	3.759619	-1.175386	-1.578760
C	4.130965	0.116859	0.875373
C	-4.702258	-0.414042	-0.819173
C	5.031771	-0.900497	-1.087934
C	-4.491850	-1.282878	0.281359
C	5.227866	-0.268324	0.127244
C	3.574155	-1.852579	-2.899007
C	-4.826012	1.482134	-2.939296
C	-5.346188	-3.036933	1.615458
H	1.773416	-0.057875	2.223135
H	-5.621718	-0.463324	-1.382911
H	5.893588	-1.188924	-1.675482
H	6.229064	-0.064025	0.479971
H	4.538241	-2.089398	-3.344280
H	3.012980	-2.782139	-2.801008
H	3.028528	-1.218657	-3.599163
H	-5.712888	1.748806	-2.364481
H	-4.997114	0.552828	-3.482466
H	-4.594349	2.276491	-3.641044
H	-6.266117	-3.614125	1.626349
H	-4.501107	-3.709273	1.471863
H	-5.236715	-2.514498	2.565082

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.724510
Cl2	C19	1.725354
S3	C13	1.769013
S3	O5	1.449839
S3	N9	1.648816
S3	O6	1.447582
O4	C16	1.305007
O4	C25	1.431178
O7	C22	1.319032
O7	C26	1.426970
N8	N10	1.337427
N8	C16	1.365721
N8	C15	1.367782
N9	H27	1.015628
N9	C14	1.405333
N10	C13	1.302321
N11	C13	1.327097
N11	C15	1.316923
N12	C22	1.309098
N12	C15	1.328096
C14	C19	1.393448
C14	C17	1.394230
C16	C20	1.363243
C17	C18	1.392346
C18	C21	1.390987
C18	C24	1.495339
C19	C23	1.382481
C20	C22	1.417857
C20	H28	1.079646
C21	C23	1.383746
C21	H29	1.082188
C23	H30	1.080996
C24	H31	1.088032
C24	H33	1.090772
C24	H32	1.090231
C25	H36	1.084952
C25	H34	1.089989
C25	H35	1.089917
C26	H39	1.089361
C26	H37	1.086066
C26	H38	1.089414

Solvation input


CPCM Dielectric	-0.05409946Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2434.69278083	Eh
Nuclear Repulsion	2946.77166584	Eh
Electronic Energy	-5381.46444667	Eh
One Electron Energy	-9207.99915071	Eh
Two Electron Energy	3826.53470404	Eh
Potential Energy	-4862.80742651	Eh
Kinetic Energy	2428.11464568	Eh
Virial Ratio	2.00270915
Dispersion correction	-0.020185721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.13637	16.75299	-2.38338
y	-11.97621	9.25200	-2.72421
z	-14.76842	12.36035	-2.40807
μ [Debye]			11.05042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69278083	Eh
Final Single Point Energy	-2434.71296655
CPCM Dielectric	-0.05409946	Eh
Nuclear Repulsion	2946.77166584	Eh
Dispersion correction	-0.020185721	Eh

Report data

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