metosulam_CONF210_gas

Title:	metosulam_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429881
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_gas
Cl	0.684724	-1.701453	1.093328
Cl	4.537792	1.122347	-1.398305
S	1.070056	0.418414	-2.148262
O	-3.447938	-2.314630	-1.180535
O	1.529578	1.768879	-1.981341
O	0.896304	-0.232534	-3.419376
O	-4.793922	0.802332	2.102864
N	-2.241524	-0.501771	-0.634469
N	2.093531	-0.577330	-1.279905
N	-1.268401	-0.733472	-1.521722
N	-0.835877	1.143124	-0.323551
N	-2.820768	1.101629	1.017911
C	-0.474797	0.280858	-1.277873
C	2.605163	-0.186150	-0.033962
C	-1.980406	0.645536	0.089602
C	-3.361025	-1.245843	-0.428043
C	2.050172	-0.637602	1.165260
C	2.565445	-0.298743	2.411293
C	3.735965	0.628884	0.033902
C	-4.232431	-0.793289	0.519431
C	3.666924	0.547859	2.426152
C	-3.903046	0.407008	1.210458
C	4.251025	1.008130	1.260858
C	1.964807	-0.813207	3.682030
C	-4.585150	-3.145181	-1.029114
C	-4.522421	1.999449	2.819894
H	1.867606	-1.557901	-1.392731
H	-5.148692	-1.312842	0.752159
H	4.087803	0.843783	3.378376
H	5.119990	1.649183	1.300613
H	1.999661	-1.902345	3.728738
H	2.501987	-0.425272	4.545431
H	0.919141	-0.519527	3.778402
H	-4.461211	-3.956403	-1.739722
H	-5.506562	-2.605646	-1.257379
H	-4.645187	-3.557320	-0.019661
H	-3.598765	1.921835	3.393428
H	-4.441434	2.856372	2.151293
H	-5.364257	2.135284	3.493181

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	1.732455
Cl2	C19	1.713957
S3	C13	1.778502
S3	O6	1.438629
S3	O5	1.436238
S3	N9	1.671242
O4	C25	1.416331
O4	C16	1.310001
O7	C26	1.421596
O7	C22	1.321488
N8	C15	1.381584
N8	C16	1.359977
N8	N10	1.337113
N9	H27	1.012567
N9	C14	1.402556
N10	C13	1.310776
N11	C13	1.335894
N11	C15	1.314624
N12	C15	1.332662
N12	C22	1.300345
C14	C19	1.395564
C14	C17	1.396409
C16	C20	1.364500
C17	C18	1.390299
C18	C24	1.496734
C18	C21	1.389321
C19	C23	1.383667
C20	H28	1.078718
C20	C22	1.423631
C21	C23	1.382365
C21	H29	1.082331
C23	H30	1.080569
C24	H31	1.090696
C24	H33	1.090391
C24	H32	1.088355
C25	H36	1.091997
C25	H35	1.091880
C25	H34	1.085544
C26	H38	1.089910
C26	H39	1.086487
C26	H37	1.090003

Total SCF energy

	Value	Units
Total Energy	-2434.65603202	Eh
Nuclear Repulsion	3014.79378248	Eh
Electronic Energy	-5449.44981450	Eh
One Electron Energy	-9342.29601871	Eh
Two Electron Energy	3892.84620421	Eh
Potential Energy	-4862.76766040	Eh
Kinetic Energy	2428.11162838	Eh
Virial Ratio	2.00269526
Dispersion correction	-0.021557288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.06593	20.68776	-2.37817
y	-4.66116	2.89170	-1.76946
z	21.43523	-18.80755	2.62769
μ [Debye]			10.06866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65603202	Eh
Final Single Point Energy	-2434.67758931
Nuclear Repulsion	3014.79378248	Eh
Dispersion correction	-0.021557288	Eh

Report data

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