metosulam_CONF198_gas

Title:	metosulam_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429884
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_CONF198_gas
Cl	4.112344	2.305530	0.116529
Cl	0.830028	-1.908440	-0.536358
S	0.637242	1.991962	-0.659987
O	-3.294927	-0.943201	-2.826972
O	0.981938	2.537513	0.623835
O	0.411582	2.776161	-1.845203
O	-4.866385	-2.238213	1.435853
N	-2.362408	-0.250305	-0.905773
N	1.821384	0.883807	-1.055911
N	-1.433015	0.512209	-1.490674
N	-1.231767	0.589399	0.766911
N	-3.070236	-0.858394	1.277322
C	-0.803527	0.974342	-0.437436
C	2.499632	0.163470	-0.061892
C	-2.242548	-0.196878	0.469907
C	-3.324184	-0.991759	-1.518080
C	3.598158	0.736050	0.584086
C	4.309803	0.059417	1.572984
C	2.142681	-1.139192	0.282185
C	-4.177862	-1.679876	-0.705686
C	3.903350	-1.231452	1.886391
C	-3.999419	-1.563079	0.701937
C	2.840925	-1.841777	1.244821
C	5.481170	0.686297	2.262519
C	-4.254486	-1.697472	-3.545535
C	-4.756973	-2.128652	2.849100
H	1.662213	0.420653	-1.941953
H	-4.974813	-2.292280	-1.097624
H	4.441672	-1.780142	2.648419
H	2.549893	-2.851121	1.497796
H	5.886122	0.017943	3.020311
H	6.280539	0.918937	1.557852
H	5.203018	1.621007	2.749633
H	-5.271025	-1.368942	-3.319577
H	-4.161366	-2.764909	-3.334272
H	-4.048286	-1.521761	-4.596790
H	-5.559783	-2.738807	3.253430
H	-3.795326	-2.496434	3.206469
H	-4.875062	-1.096491	3.179436

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	1.716469
Cl2	C19	1.727661
S3	C13	1.777891
S3	N9	1.669418
S3	O6	1.438968
S3	O5	1.436886
O4	C16	1.310119
O4	C25	1.416337
O7	C22	1.321389
O7	C26	1.421704
N8	C15	1.381925
N8	N10	1.336902
N8	C16	1.360032
N9	H27	1.012382
N9	C14	1.402490
N10	C13	1.311157
N11	C13	1.334924
N11	C15	1.314580
N12	C15	1.332137
N12	C22	1.300396
C14	C19	1.393819
C14	C17	1.397102
C16	C20	1.364645
C17	C18	1.393625
C18	C21	1.389162
C18	C24	1.496843
C19	C23	1.381245
C20	C22	1.423687
C20	H28	1.078789
C21	H29	1.082376
C21	C23	1.383060
C23	H30	1.080496
C24	H32	1.090719
C24	H33	1.090106
C24	H31	1.088546
C25	H36	1.085601
C25	H35	1.092120
C25	H34	1.091943
C26	H38	1.089835
C26	H37	1.086405
C26	H39	1.090148

Total SCF energy

	Value	Units
Total Energy	-2434.65577498	Eh
Nuclear Repulsion	2992.62671955	Eh
Electronic Energy	-5427.28249453	Eh
One Electron Energy	-9298.13434982	Eh
Two Electron Energy	3870.85185529	Eh
Potential Energy	-4862.76706758	Eh
Kinetic Energy	2428.11129260	Eh
Virial Ratio	2.00269530
Dispersion correction	-0.021326601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.20560	11.67214	-1.53346
y	-15.27191	12.13643	-3.13548
z	7.47751	-7.77037	-0.29287
μ [Debye]			8.90302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65577498	Eh
Final Single Point Energy	-2434.67710158
Nuclear Repulsion	2992.62671955	Eh
Dispersion correction	-0.021326601	Eh

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