metosulam_CONF184_water

Title:	metosulam_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429837
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_CONF184_water
Cl	4.402454	0.851223	-1.369901
Cl	0.498263	-1.170689	1.742645
S	1.031834	-0.363429	-1.973341
O	-2.853278	2.114184	0.729649
O	1.316219	1.029690	-2.237900
O	1.058900	-1.369485	-3.012152
O	-5.365139	-1.865351	1.012031
N	-2.191199	0.174331	-0.178713
N	2.080793	-0.872324	-0.807676
N	-1.051721	0.661000	-0.674739
N	-1.269298	-1.546752	-1.162110
N	-3.370773	-1.876497	-0.089286
C	-0.572119	-0.418180	-1.230406
C	2.432796	-0.009931	0.248980
C	-2.320211	-1.156809	-0.468808
C	-3.136415	0.855525	0.534916
C	3.494553	0.883776	0.094048
C	3.864161	1.781573	1.093093
C	1.765857	-0.029892	1.473614
C	-4.222995	0.138972	0.938200
C	3.149267	1.735965	2.285225
C	-4.285701	-1.234885	0.591948
C	2.121583	0.833152	2.492374
C	4.986788	2.752272	0.910081
C	-3.775816	2.902651	1.488350
C	-5.515563	-3.251369	0.709873
H	2.066590	-1.872301	-0.627356
H	-5.020810	0.592252	1.507088
H	3.414495	2.420012	3.080708
H	1.598067	0.809646	3.437605
H	5.099218	3.374659	1.795539
H	5.935253	2.242695	0.736776
H	4.812596	3.409387	0.057475
H	-4.744120	2.950236	0.990836
H	-3.343314	3.896429	1.540538
H	-3.891075	2.500590	2.494760
H	-5.557111	-3.423259	-0.365055
H	-4.710569	-3.844667	1.142016
H	-6.459750	-3.547154	1.157722

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	1.722931
Cl2	C19	1.726439
S3	C13	1.768507
S3	O6	1.446378
S3	N9	1.648655
S3	O5	1.446253
O4	C16	1.304726
O4	C25	1.431218
O7	C22	1.318766
O7	C26	1.426525
N8	N10	1.334653
N8	C16	1.366281
N8	C15	1.368478
N9	C14	1.408598
N9	H27	1.016204
N10	C13	1.305149
N11	C13	1.328306
N11	C15	1.318007
N12	C22	1.308755
N12	C15	1.328785
C14	C19	1.394609
C14	C17	1.396440
C16	C20	1.362623
C17	C18	1.393105
C18	C24	1.495340
C18	C21	1.390803
C19	C23	1.381759
C20	H28	1.079632
C20	C22	1.418205
C21	H29	1.082155
C21	C23	1.383516
C23	H30	1.080779
C24	H31	1.088137
C24	H33	1.090449
C24	H32	1.090545
C25	H34	1.089678
C25	H35	1.085070
C25	H36	1.089862
C26	H39	1.086069
C26	H38	1.089388
C26	H37	1.089377

Solvation input


CPCM Dielectric	-0.05749296Eh
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	-2434.69340753	Eh
Nuclear Repulsion	3013.75432820	Eh
Electronic Energy	-5448.44773574	Eh
One Electron Energy	-9341.63695889	Eh
Two Electron Energy	3893.18922315	Eh
Potential Energy	-4862.80398972	Eh
Kinetic Energy	2428.11058218	Eh
Virial Ratio	2.00271109
Dispersion correction	-0.021643303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.79001	14.08425	-2.70576
y	9.19907	-7.67248	1.52659
z	15.29436	-10.38821	4.90615
μ [Debye]			14.76037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69340753	Eh
Final Single Point Energy	-2434.71505084
CPCM Dielectric	-0.05749296	Eh
Nuclear Repulsion	3013.7543282	Eh
Dispersion correction	-0.021643303	Eh

Report data

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