metosulam_CONF84_gas

Title:	metosulam_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429877
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_CONF84_gas
Cl	0.472359	-0.853709	1.856000
Cl	4.324878	0.373148	-1.703517
S	1.038089	-1.166175	-1.976502
O	-2.278593	2.526935	0.474888
O	1.408585	0.000898	-2.731044
O	0.985315	-2.497477	-2.513242
O	-5.292859	-0.830424	1.543485
N	-1.928913	0.304940	-0.223745
N	2.058515	-1.248259	-0.646347
N	-0.772114	0.439705	-0.886350
N	-1.408690	-1.731172	-0.852357
N	-3.442800	-1.431786	0.368848
C	-0.528571	-0.802582	-1.222674
C	2.347365	-0.082916	0.081787
C	-2.320778	-1.026574	-0.212404
C	-2.649444	1.272963	0.409721
C	1.664630	0.247231	1.256631
C	1.921937	1.406375	1.981635
C	3.358473	0.777695	-0.348506
C	-3.808394	0.863482	1.008534
C	2.905652	2.253392	1.484416
C	-4.158236	-0.506968	0.949929
C	3.624420	1.946787	0.343962
C	1.171494	1.740515	3.234515
C	-1.121647	3.098310	-0.146894
C	-5.690123	-2.194470	1.519165
H	1.922255	-2.097383	-0.110297
H	-4.432950	1.577191	1.523423
H	3.128932	3.168772	2.017473
H	4.404675	2.608120	-0.004689
H	0.096921	1.807477	3.057105
H	1.319747	0.984268	4.006019
H	1.502512	2.696099	3.637203
H	-0.198322	2.681428	0.249959
H	-1.182598	4.155175	0.096972
H	-1.133551	2.969653	-1.226329
H	-4.963723	-2.832277	2.022963
H	-6.639669	-2.231789	2.045925
H	-5.819083	-2.557249	0.499524

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	1.729978
Cl2	C19	1.712791
S3	N9	1.678487
S3	O5	1.438284
S3	O6	1.436398
S3	C13	1.776198
O4	C16	1.309283
O4	C25	1.432343
O7	C22	1.320720
O7	C26	1.420926
N8	N10	1.339922
N8	C16	1.362906
N8	C15	1.388026
N9	H27	1.013375
N9	C14	1.404150
N10	C13	1.309849
N11	C13	1.331925
N11	C15	1.318295
N12	C22	1.305677
N12	C15	1.327021
C14	C19	1.395759
C14	C17	1.398350
C16	C20	1.367266
C17	C18	1.391205
C18	C21	1.390093
C18	C24	1.498173
C19	C23	1.384563
C20	C22	1.415612
C20	H28	1.079148
C21	H29	1.082555
C21	C23	1.382487
C23	H30	1.080609
C24	H32	1.090462
C24	H31	1.091176
C24	H33	1.088518
C25	H34	1.088031
C25	H35	1.086347
C25	H36	1.087140
C26	H39	1.089911
C26	H38	1.086511
C26	H37	1.090077

Total SCF energy

	Value	Units
Total Energy	-2434.65108496	Eh
Nuclear Repulsion	3099.66035162	Eh
Electronic Energy	-5534.31143659	Eh
One Electron Energy	-9511.11943154	Eh
Two Electron Energy	3976.80799495	Eh
Potential Energy	-4862.75476683	Eh
Kinetic Energy	2428.10368186	Eh
Virial Ratio	2.00269651
Dispersion correction	-0.024988598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.64697	16.67901	-0.96796
y	12.72042	-10.75961	1.96082
z	16.47885	-13.97816	2.50069
μ [Debye]			8.44367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65108496	Eh
Final Single Point Energy	-2434.67607356
Nuclear Repulsion	3099.66035162	Eh
Dispersion correction	-0.024988598	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License