metosulam_CONF210_water

Title:	metosulam_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429834
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_CONF210_water
Cl	0.651856	-1.508734	1.237645
Cl	4.595088	0.932964	-1.499734
S	1.020315	0.494764	-2.010630
O	-3.449804	-2.317967	-1.186651
O	1.487416	1.841328	-1.765083
O	0.861229	-0.025690	-3.352145
O	-4.971806	0.793992	2.013956
N	-2.305821	-0.473098	-0.623430
N	2.030545	-0.540379	-1.225010
N	-1.297618	-0.695827	-1.469596
N	-0.954374	1.212167	-0.287228
N	-2.968008	1.133589	0.983886
C	-0.547922	0.337871	-1.199949
C	2.644898	-0.194800	-0.006646
C	-2.100637	0.677470	0.086827
C	-3.420304	-1.243650	-0.445781
C	2.114546	-0.588352	1.223983
C	2.733323	-0.296392	2.436332
C	3.851437	0.503508	-0.007832
C	-4.329577	-0.794452	0.464663
C	3.919953	0.426962	2.379945
C	-4.048220	0.413955	1.152451
C	4.482614	0.824615	1.180101
C	2.160815	-0.734137	3.746541
C	-4.577069	-3.190353	-1.057382
C	-4.773265	1.997259	2.754733
H	1.853455	-1.525258	-1.403098
H	-5.240306	-1.336774	0.670602
H	4.424044	0.676838	3.304447
H	5.415851	1.369855	1.172114
H	2.077483	-1.820192	3.804693
H	2.794075	-0.403712	4.567343
H	1.162827	-0.324450	3.907893
H	-4.400151	-4.007681	-1.748793
H	-5.498577	-2.674869	-1.328133
H	-4.650333	-3.579402	-0.041901
H	-3.882360	1.939794	3.379045
H	-4.701830	2.863505	2.098160
H	-5.649943	2.097868	3.388162

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	1.728222
Cl2	C19	1.721401
S3	C13	1.772339
S3	O5	1.446275
S3	O6	1.447703
S3	N9	1.645990
O4	C25	1.431256
O4	C16	1.305341
O7	C26	1.426892
O7	C22	1.318950
N8	C15	1.367616
N8	C16	1.366522
N8	N10	1.334945
N9	C14	1.407574
N9	H27	1.016397
N10	C13	1.305100
N11	C13	1.327651
N11	C15	1.318991
N12	C15	1.328568
N12	C22	1.308872
C14	C19	1.394049
C14	C17	1.396640
C16	C20	1.362888
C17	C18	1.392090
C18	C24	1.495337
C18	C21	1.390867
C19	C23	1.382996
C20	H28	1.079792
C20	C22	1.418613
C21	C23	1.383597
C21	H29	1.082243
C23	H30	1.080871
C24	H32	1.088079
C24	H33	1.090806
C24	H31	1.090798
C25	H36	1.089921
C25	H35	1.090049
C25	H34	1.085069
C26	H38	1.089299
C26	H39	1.086241
C26	H37	1.089394

Solvation input


CPCM Dielectric	-0.05874346Eh
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	-2434.69306566	Eh
Nuclear Repulsion	3001.13641651	Eh
Electronic Energy	-5435.82948218	Eh
One Electron Energy	-9316.38212192	Eh
Two Electron Energy	3880.55263974	Eh
Potential Energy	-4862.78306678	Eh
Kinetic Energy	2428.09000112	Eh
Virial Ratio	2.00271945
Dispersion correction	-0.021331255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.60573	19.45196	-3.15377
y	-5.08270	2.04037	-3.04233
z	20.86022	-16.98249	3.87773
μ [Debye]			14.87305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69306566	Eh
Final Single Point Energy	-2434.71439692
CPCM Dielectric	-0.05874346	Eh
Nuclear Repulsion	3001.13641651	Eh
Dispersion correction	-0.021331255	Eh

Report data

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