metosulam_CONF149_octanol

Title:	metosulam_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429871
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_CONF149_octanol
Cl	4.170385	1.939846	0.308380
Cl	0.710293	-2.084849	-0.611230
S	0.892557	1.701146	-1.288029
O	-3.746335	-0.742869	-2.419715
O	1.193103	2.695509	-0.285987
O	0.750958	2.023106	-2.691047
O	-4.588104	-1.500776	2.161273
N	-2.367734	-0.075192	-0.786502
N	2.055037	0.525663	-1.213049
N	-1.472153	0.472006	-1.615857
N	-0.837609	0.727482	0.545889
N	-2.706464	-0.390536	1.535355
C	-0.602434	0.922587	-0.751667
C	2.395152	-0.064937	0.019290
C	-1.985643	0.075638	0.522562
C	-3.529292	-0.701910	-1.134813
C	3.343445	0.530591	0.853265
C	3.673997	-0.002958	2.098478
C	1.825223	-1.271406	0.428364
C	-4.286104	-1.189955	-0.110245
C	3.054479	-1.191595	2.468707
C	-3.816477	-1.004191	1.216751
C	2.153572	-1.840280	1.642739
C	4.663864	0.655955	3.006043
C	-4.952079	-1.355469	-2.881190
C	-4.183708	-1.350110	3.520767
H	2.070071	-0.073916	-2.033617
H	-5.218812	-1.704287	-0.288395
H	3.294778	-1.630936	3.428245
H	1.705742	-2.775220	1.949695
H	4.358957	1.671348	3.263272
H	4.764525	0.092987	3.932230
H	5.651612	0.722739	2.547885
H	-5.827170	-0.835176	-2.490235
H	-4.986493	-2.408806	-2.600982
H	-4.933473	-1.269098	-3.963235
H	-3.234888	-1.851197	3.713309
H	-4.098740	-0.299686	3.799696
H	-4.965382	-1.818596	4.112674

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	1.722420
Cl2	C19	1.727864
S3	C13	1.768852
S3	O5	1.443320
S3	O6	1.446433
S3	N9	1.654915
O4	C16	1.303748
O4	C25	1.429005
O7	C22	1.316862
O7	C26	1.426345
N8	C15	1.372003
N8	C16	1.365032
N8	N10	1.337655
N9	H27	1.016392
N9	C14	1.408242
N10	C13	1.306238
N11	C13	1.333051
N11	C15	1.320389
N12	C22	1.307750
N12	C15	1.327649
C14	C19	1.395610
C14	C17	1.396219
C16	C20	1.364072
C17	C18	1.394451
C18	C21	1.390586
C18	C24	1.495887
C19	C23	1.380629
C20	C22	1.419851
C20	H28	1.079916
C21	C23	1.383708
C21	H29	1.082348
C23	H30	1.081151
C24	H32	1.088526
C24	H33	1.090878
C24	H31	1.090944
C25	H36	1.085646
C25	H35	1.090513
C25	H34	1.090566
C26	H37	1.090147
C26	H39	1.086668
C26	H38	1.090143

Solvation input


CPCM Dielectric	-0.04771779Eh
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	-2434.69201084	Eh
Nuclear Repulsion	3018.58504855	Eh
Electronic Energy	-5453.27705939	Eh
One Electron Energy	-9351.39268061	Eh
Two Electron Energy	3898.11562123	Eh
Potential Energy	-4862.75597143	Eh
Kinetic Energy	2428.06396060	Eh
Virial Ratio	2.00272977
Dispersion correction	-0.021804236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.09997	14.22059	-2.87938
y	-11.25660	7.16839	-4.08822
z	14.32459	-13.09360	1.23099
μ [Debye]			13.08956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69201084	Eh
Final Single Point Energy	-2434.71381507
CPCM Dielectric	-0.04771779	Eh
Nuclear Repulsion	3018.58504855	Eh
Dispersion correction	-0.021804236	Eh

Report data

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