metosulam_CONF96_gas

Title:	metosulam_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429875
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_CONF96_gas
Cl	1.038256	-1.354246	-1.144152
Cl	4.375418	1.069439	2.296616
S	0.793199	1.544208	0.791663
O	-3.546167	0.889927	-2.331113
O	0.612294	2.364555	1.964311
O	1.313603	2.041513	-0.454419
O	-5.572812	-1.897644	0.898522
N	-2.567415	0.344688	-0.385550
N	1.713737	0.225971	1.252292
N	-1.446628	1.042528	-0.613605
N	-1.360080	0.011117	1.404126
N	-3.506418	-1.045198	1.296393
C	-0.784148	0.793513	0.485250
C	2.815120	-0.181446	0.488641
C	-2.509967	-0.284685	0.843917
C	-3.646283	0.228711	-1.205276
C	2.639930	-0.944328	-0.665239
C	3.711200	-1.391602	-1.433762
C	4.118259	0.124489	0.877974
C	-4.676547	-0.546781	-0.757532
C	4.989842	-1.065814	-0.997844
C	-4.542184	-1.162916	0.518663
C	5.203636	-0.324043	0.149568
C	3.501870	-2.201551	-2.675227
C	-4.618106	0.806184	-3.253173
C	-5.503224	-2.515433	2.177498
H	1.821863	0.178250	2.257295
H	-5.575358	-0.697122	-1.334751
H	5.842332	-1.404309	-1.572388
H	6.206781	-0.080388	0.469097
H	4.455577	-2.467024	-3.127851
H	2.962253	-3.125421	-2.464326
H	2.919302	-1.651742	-3.415003
H	-5.540811	1.208117	-2.829367
H	-4.784582	-0.223138	-3.578062
H	-4.325608	1.407867	-4.108108
H	-5.401946	-1.776779	2.972669
H	-6.438648	-3.055755	2.293219
H	-4.664511	-3.208281	2.242453

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	1.721264
Cl2	C19	1.723835
S3	C13	1.773543
S3	O6	1.439046
S3	O5	1.442498
S3	N9	1.672518
O4	C16	1.309480
O4	C25	1.416425
O7	C22	1.321481
O7	C26	1.422071
N8	C15	1.382389
N8	N10	1.339833
N8	C16	1.359911
N9	H27	1.011929
N9	C14	1.400784
N10	C13	1.307046
N11	C13	1.337226
N11	C15	1.312849
N12	C15	1.332677
N12	C22	1.300589
C14	C19	1.394040
C14	C17	1.394317
C16	C20	1.365030
C17	C18	1.392229
C18	C21	1.389636
C18	C24	1.497021
C19	C23	1.381955
C20	C22	1.423499
C20	H28	1.078724
C21	C23	1.382927
C21	H29	1.082321
C23	H30	1.080632
C24	H31	1.088532
C24	H33	1.090387
C24	H32	1.090505
C25	H36	1.085583
C25	H34	1.092038
C25	H35	1.092141
C26	H37	1.090029
C26	H38	1.086442
C26	H39	1.089815

Total SCF energy

	Value	Units
Total Energy	-2434.65782195	Eh
Nuclear Repulsion	2947.98052991	Eh
Electronic Energy	-5382.63835185	Eh
One Electron Energy	-9208.85965215	Eh
Two Electron Energy	3826.22130030	Eh
Potential Energy	-4862.76529353	Eh
Kinetic Energy	2428.10747158	Eh
Virial Ratio	2.00269772
Dispersion correction	-0.020218476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.13089	17.36741	-1.76348
y	-13.19012	11.27974	-1.91038
z	-13.70593	12.09002	-1.61591
μ [Debye]			7.78079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65782195	Eh
Final Single Point Energy	-2434.67804042
Nuclear Repulsion	2947.98052991	Eh
Dispersion correction	-0.020218476	Eh

Report data

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