metosulam_CONF156_octanol

Title:	metosulam_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429867
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_CONF156_octanol
Cl	4.453928	0.082757	1.268510
Cl	0.252843	0.348199	-2.094003
S	1.219866	-1.566561	1.118032
O	-2.697377	2.053349	0.929638
O	1.337238	-3.005440	1.115010
O	1.559130	-0.757237	2.264979
O	-5.519555	-0.904294	-1.424310
N	-2.119635	-0.047444	0.407477
N	2.119922	-1.020458	-0.158908
N	-0.911431	0.025728	0.972117
N	-1.236840	-2.007190	0.024218
N	-3.454314	-1.601976	-0.778974
C	-0.453984	-1.168870	0.700368
C	2.307319	0.364154	-0.331788
C	-2.323864	-1.280497	-0.161304
C	-3.061810	0.938379	0.359252
C	3.345953	1.016190	0.337118
C	3.536224	2.394072	0.250391
C	1.487504	1.123154	-1.167479
C	-4.230793	0.630107	-0.271744
C	2.667637	3.107534	-0.568351
C	-4.369894	-0.669561	-0.826100
C	1.664348	2.487528	-1.291908
C	4.632859	3.088553	0.993138
C	-3.622525	3.141664	0.937070
C	-5.735604	-2.184924	-2.012453
H	2.055958	-1.599510	-0.991921
H	-5.034617	1.345707	-0.360211
H	2.789772	4.179553	-0.654739
H	1.020132	3.065872	-1.939590
H	4.595022	4.161668	0.814373
H	4.554830	2.925862	2.069028
H	5.617083	2.733668	0.684145
H	-3.860654	3.459139	-0.078792
H	-3.123639	3.951294	1.460783
H	-4.536068	2.873545	1.468913
H	-6.733684	-2.146356	-2.440741
H	-5.011719	-2.390951	-2.801031
H	-5.692512	-2.979874	-1.267682

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	1.722323
Cl2	C19	1.727249
S3	C13	1.770417
S3	O6	1.444158
S3	O5	1.443661
S3	N9	1.654964
O4	C25	1.428420
O4	C16	1.304343
O7	C26	1.425694
O7	C22	1.317071
N8	C16	1.364502
N8	N10	1.335638
N8	C15	1.373186
N9	C14	1.407890
N9	H27	1.016515
N10	C13	1.307735
N11	C13	1.331474
N11	C15	1.320652
N12	C15	1.327698
N12	C22	1.307633
C14	C19	1.395191
C14	C17	1.396906
C16	C20	1.363711
C17	C18	1.393658
C18	C24	1.495522
C18	C21	1.390615
C19	C23	1.381402
C20	H28	1.079835
C20	C22	1.419788
C21	H29	1.082407
C21	C23	1.383666
C23	H30	1.081197
C24	H33	1.090925
C24	H31	1.088561
C24	H32	1.090915
C25	H35	1.085663
C25	H36	1.090553
C25	H34	1.090629
C26	H39	1.090177
C26	H37	1.086776
C26	H38	1.090097

Solvation input


CPCM Dielectric	-0.04815296Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2434.69255482	Eh
Nuclear Repulsion	3028.38702833	Eh
Electronic Energy	-5463.07958314	Eh
One Electron Energy	-9370.63196361	Eh
Two Electron Energy	3907.55238047	Eh
Potential Energy	-4862.76303513	Eh
Kinetic Energy	2428.07048031	Eh
Virial Ratio	2.00272730
Dispersion correction	-0.022009036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.51575	15.45546	-3.06030
y	16.99806	-12.68787	4.31018
z	-3.09068	0.93519	-2.15548
μ [Debye]			14.51035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69255482	Eh
Final Single Point Energy	-2434.71456385
CPCM Dielectric	-0.04815296	Eh
Nuclear Repulsion	3028.38702833	Eh
Dispersion correction	-0.022009036	Eh

Report data

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