metosulam_CONF156_water

Title:	metosulam_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429847
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_water
Cl	4.472667	0.072283	1.236502
Cl	0.177033	0.363260	-2.006935
S	1.193688	-1.513435	1.191136
O	-2.802350	2.021500	1.074030
O	1.322187	-2.952867	1.247784
O	1.542371	-0.664452	2.308458
O	-5.471994	-0.897611	-1.494361
N	-2.158734	-0.048176	0.495985
N	2.085083	-1.013824	-0.110038
N	-0.964013	0.031907	1.086153
N	-1.226401	-1.976653	0.057282
N	-3.415440	-1.583575	-0.795476
C	-0.482577	-1.140638	0.772114
C	2.290487	0.365864	-0.314128
C	-2.314732	-1.255679	-0.127603
C	-3.121478	0.920461	0.449362
C	3.363223	1.008602	0.308335
C	3.588064	2.377711	0.177740
C	1.462780	1.125051	-1.141546
C	-4.258296	0.612395	-0.236203
C	2.712108	3.092993	-0.632082
C	-4.348834	-0.667209	-0.842741
C	1.668914	2.481533	-1.305000
C	4.729668	3.060790	0.861783
C	-3.749645	3.095166	1.066190
C	-5.643065	-2.149381	-2.158261
H	1.979570	-1.600096	-0.934395
H	-5.071445	1.317015	-0.328467
H	2.859928	4.158590	-0.750494
H	1.017535	3.060002	-1.944976
H	4.704699	4.131017	0.666103
H	4.696725	2.915873	1.942303
H	5.690955	2.679263	0.514053
H	-3.936793	3.437521	0.048283
H	-3.295507	3.895773	1.641528
H	-4.684514	2.790624	1.537097
H	-6.621977	-2.100004	-2.626636
H	-4.883793	-2.302212	-2.924989
H	-5.621785	-2.981295	-1.455015

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	1.723094
Cl2	C19	1.726954
S3	C13	1.767603
S3	O6	1.445946
S3	O5	1.446266
S3	N9	1.654464
O4	C25	1.431848
O4	C16	1.305504
O7	C26	1.427220
O7	C22	1.318781
N8	C16	1.366495
N8	N10	1.334942
N8	C15	1.367940
N9	C14	1.409746
N9	H27	1.017061
N10	C13	1.305857
N11	C13	1.327848
N11	C15	1.318503
N12	C15	1.328581
N12	C22	1.308887
C14	C19	1.395021
C14	C17	1.396902
C16	C20	1.362813
C17	C18	1.393581
C18	C24	1.495918
C18	C21	1.390949
C19	C23	1.381757
C20	H28	1.079914
C20	C22	1.418969
C21	H29	1.082298
C21	C23	1.383819
C23	H30	1.080967
C24	H33	1.091124
C24	H31	1.088255
C24	H32	1.090692
C25	H35	1.085462
C25	H36	1.090174
C25	H34	1.090122
C26	H39	1.089536
C26	H37	1.086316
C26	H38	1.089827

Solvation input


CPCM Dielectric	-0.05731613Eh
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	-2434.69284640	Eh
Nuclear Repulsion	3027.95482142	Eh
Electronic Energy	-5462.64766782	Eh
One Electron Energy	-9369.90989529	Eh
Two Electron Energy	3907.26222747	Eh
Potential Energy	-4862.78454509	Eh
Kinetic Energy	2428.09169869	Eh
Virial Ratio	2.00271866
Dispersion correction	-0.021959315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.15462	14.90533	-3.24928
y	16.74020	-12.31549	4.42471
z	-3.94772	1.51586	-2.43186
μ [Debye]			15.26135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.6928464	Eh
Final Single Point Energy	-2434.71480571
CPCM Dielectric	-0.05731613	Eh
Nuclear Repulsion	3027.95482142	Eh
Dispersion correction	-0.021959315	Eh

Report data

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