metosulam_CONF97_gas

Title:	metosulam_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429874
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_CONF97_gas
Cl	1.070234	-1.043451	-1.383990
Cl	4.353836	0.765977	2.470748
S	0.775546	1.543610	0.834685
O	-3.716559	1.356589	-2.107410
O	0.577020	2.295415	2.049410
O	1.299315	2.124105	-0.372758
O	-5.448665	-2.151510	0.535756
N	-2.605748	0.451612	-0.380352
N	1.706918	0.211209	1.220408
N	-1.518790	1.222173	-0.521431
N	-1.295116	-0.174391	1.251252
N	-3.404782	-1.287955	1.025767
C	-0.791289	0.791250	0.475203
C	2.817177	-0.156953	0.452720
C	-2.462934	-0.404175	0.695377
C	-3.727078	0.464519	-1.149140
C	2.662886	-0.763628	-0.793992
C	3.747031	-1.160795	-1.571640
C	4.114838	0.022543	0.932060
C	-4.702106	-0.434144	-0.825804
C	5.017913	-0.966120	-1.044781
C	-4.472838	-1.296831	0.282822
C	5.210264	-0.391818	0.198566
C	3.557160	-1.787153	-2.918294
C	-4.860641	1.460243	-2.935626
C	-5.277943	-3.041976	1.630486
H	1.788044	0.082174	2.220567
H	-5.626660	-0.503360	-1.377148
H	5.879372	-1.274618	-1.622726
H	6.207039	-0.249512	0.591063
H	4.517429	-2.027232	-3.371180
H	2.976555	-2.708288	-2.854646
H	3.023716	-1.118800	-3.595109
H	-5.749828	1.717004	-2.355931
H	-5.039528	0.534347	-3.486352
H	-4.649614	2.259218	-3.639465
H	-6.183299	-3.641794	1.664588
H	-4.411831	-3.688395	1.488549
H	-5.155911	-2.503563	2.570174

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	1.721319
Cl2	C19	1.725507
S3	C13	1.774893
S3	O6	1.438481
S3	O5	1.442283
S3	N9	1.670787
O4	C16	1.309267
O4	C25	1.416195
O7	C22	1.321624
O7	C26	1.421446
N8	C15	1.382013
N8	N10	1.339830
N8	C16	1.359626
N9	H27	1.011706
N9	C14	1.399129
N10	C13	1.306993
N11	C13	1.337369
N11	C15	1.313620
N12	C15	1.333155
N12	C22	1.301073
C14	C19	1.394959
C14	C17	1.395045
C16	C20	1.364852
C17	C18	1.392066
C18	C21	1.389467
C18	C24	1.497282
C19	C23	1.381907
C20	C22	1.423322
C20	H28	1.078690
C21	C23	1.383016
C21	H29	1.082268
C23	H30	1.080678
C24	H31	1.088513
C24	H33	1.090567
C24	H32	1.090708
C25	H36	1.085487
C25	H34	1.092074
C25	H35	1.092055
C26	H39	1.089860
C26	H37	1.086561
C26	H38	1.090025

Total SCF energy

	Value	Units
Total Energy	-2434.65790034	Eh
Nuclear Repulsion	2946.48869159	Eh
Electronic Energy	-5381.14659193	Eh
One Electron Energy	-9205.84586382	Eh
Two Electron Energy	3824.69927189	Eh
Potential Energy	-4862.75986192	Eh
Kinetic Energy	2428.10196159	Eh
Virial Ratio	2.00270003
Dispersion correction	-0.020107348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06781	17.22786	-1.83995
y	-11.88823	10.17985	-1.70837
z	-14.62392	12.97505	-1.64887
μ [Debye]			7.63501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65790034	Eh
Final Single Point Energy	-2434.67800769
Nuclear Repulsion	2946.48869159	Eh
Dispersion correction	-0.020107348	Eh

Report data

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