metosulam_CONF150_octanol

Title:	metosulam_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429870
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_CONF150_octanol
Cl	4.180184	1.931005	0.287109
Cl	0.691787	-2.081783	-0.566622
S	0.886054	1.699211	-1.270776
O	-3.768956	-0.709961	-2.413219
O	1.192367	2.691295	-0.268198
O	0.742843	2.027658	-2.671050
O	-4.615565	-1.490577	2.163487
N	-2.385235	-0.060671	-0.776415
N	2.042096	0.518462	-1.199153
N	-1.484958	0.484301	-1.600408
N	-0.852398	0.727159	0.562432
N	-2.728666	-0.385466	1.544433
C	-0.613485	0.926312	-0.733722
C	2.393240	-0.066725	0.033129
C	-2.003451	0.082402	0.535891
C	-3.550572	-0.677357	-1.127714
C	3.355761	0.528251	0.850730
C	3.700848	-0.000990	2.094350
C	1.821485	-1.267241	0.456287
C	-4.311557	-1.166628	-0.106768
C	3.078564	-1.183065	2.480220
C	-3.841303	-0.991440	1.221287
C	2.161834	-1.830316	1.670217
C	4.708504	0.658228	2.982101
C	-4.976351	-1.314066	-2.878374
C	-4.206618	-1.353215	3.522379
H	2.058260	-0.081023	-2.019337
H	-5.247299	-1.674732	-0.286963
H	3.328741	-1.618896	3.438994
H	1.711031	-2.760200	1.988205
H	4.820399	0.102538	3.911611
H	5.689527	0.714987	2.508111
H	4.413751	1.677713	3.235314
H	-4.957682	-1.220975	-3.959964
H	-5.850134	-0.793214	-2.484801
H	-5.016001	-2.369228	-2.605433
H	-4.984136	-1.830489	4.112918
H	-3.255253	-1.852901	3.706541
H	-4.123811	-0.305612	3.812357

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	1.721935
Cl2	C19	1.728016
S3	C13	1.770429
S3	O5	1.443337
S3	O6	1.445391
S3	N9	1.654005
O4	C16	1.304330
O4	C25	1.427976
O7	C22	1.317710
O7	C26	1.425726
N8	C15	1.374182
N8	C16	1.364450
N8	N10	1.336584
N9	H27	1.016044
N9	C14	1.408639
N10	C13	1.306133
N11	C13	1.332950
N11	C15	1.319598
N12	C22	1.307512
N12	C15	1.327401
C14	C19	1.395423
C14	C17	1.396035
C16	C20	1.364117
C17	C18	1.394909
C18	C21	1.390480
C18	C24	1.496008
C19	C23	1.380767
C20	C22	1.419704
C20	H28	1.079932
C21	C23	1.383992
C21	H29	1.082490
C23	H30	1.081214
C24	H31	1.088715
C24	H32	1.091006
C24	H33	1.091030
C25	H34	1.085749
C25	H36	1.090613
C25	H35	1.090726
C26	H38	1.090274
C26	H37	1.086766
C26	H39	1.090145

Solvation input


CPCM Dielectric	-0.04767798Eh
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	-2434.69210655	Eh
Nuclear Repulsion	3016.59290469	Eh
Electronic Energy	-5451.28501124	Eh
One Electron Energy	-9347.41032426	Eh
Two Electron Energy	3896.12531302	Eh
Potential Energy	-4862.75362426	Eh
Kinetic Energy	2428.06151772	Eh
Virial Ratio	2.00273082
Dispersion correction	-0.021768180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.01400	14.16082	-2.85318
y	-11.14839	7.08419	-4.06420
z	14.18473	-12.97736	1.20737
μ [Debye]			12.98958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69210655	Eh
Final Single Point Energy	-2434.71387473
CPCM Dielectric	-0.04767798	Eh
Nuclear Repulsion	3016.59290469	Eh
Dispersion correction	-0.021768180	Eh

Report data

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