metosulam_CONF167_gas

Title:	metosulam_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429888
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_CONF167_gas
Cl	0.240511	-2.075558	0.065300
Cl	4.631967	0.960277	-0.655308
S	1.200206	1.114084	-1.900029
O	-3.948139	-0.493211	-1.856980
O	1.863304	2.228741	-1.282857
O	0.948354	0.999423	-3.312291
O	-4.270393	0.344441	2.779129
N	-2.257841	0.342118	-0.636688
N	2.042283	-0.273590	-1.482699
N	-1.395068	0.418884	-1.656965
N	-0.442641	1.158345	0.264655
N	-2.326937	0.795019	1.694964
C	-0.345596	0.911131	-1.046457
C	2.406123	-0.486602	-0.142122
C	-1.672696	0.786740	0.533783
C	-3.541918	-0.105362	-0.674234
C	1.637353	-1.279813	0.712490
C	1.952036	-1.472757	2.051781
C	3.570304	0.087033	0.368387
C	-4.229268	-0.097760	0.504905
C	3.094622	-0.839391	2.525215
C	-3.555057	0.368795	1.668159
C	3.903027	-0.079149	1.701516
C	1.090438	-2.299558	2.954486
C	-5.273888	-0.976151	-1.982806
C	-3.642261	0.787715	3.974570
H	1.712993	-1.083571	-1.993951
H	-5.251561	-0.434577	0.575897
H	3.365303	-0.955480	3.566717
H	4.800101	0.381888	2.089076
H	1.498795	-2.319829	3.963258
H	0.078401	-1.895988	3.010777
H	1.009705	-3.329634	2.605565
H	-6.003870	-0.210027	-1.713185
H	-5.434076	-1.864481	-1.368226
H	-5.399961	-1.237467	-3.028873
H	-2.779731	0.169848	4.224951
H	-3.311685	1.823224	3.894505
H	-4.396046	0.699438	4.752009

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	1.732984
Cl2	C19	1.713953
S3	C13	1.777436
S3	O5	1.436336
S3	O6	1.439118
S3	N9	1.675976
O4	C25	1.416571
O4	C16	1.309324
O7	C26	1.421310
O7	C22	1.321572
N8	N10	1.338370
N8	C15	1.382059
N8	C16	1.360332
N9	C14	1.405311
N9	H27	1.012857
N10	C13	1.310122
N11	C13	1.337740
N11	C15	1.312843
N12	C15	1.332832
N12	C22	1.300255
C14	C19	1.394630
C14	C17	1.396622
C16	C20	1.364872
C17	C18	1.389228
C18	C21	1.389530
C18	C24	1.496939
C19	C23	1.384035
C20	H28	1.078688
C20	C22	1.423163
C21	C23	1.382015
C21	H29	1.082345
C23	H30	1.080509
C24	H33	1.090560
C24	H31	1.088479
C24	H32	1.090989
C25	H35	1.092016
C25	H34	1.092023
C25	H36	1.085558
C26	H38	1.089940
C26	H39	1.086460
C26	H37	1.090141

Total SCF energy

	Value	Units
Total Energy	-2434.65561061	Eh
Nuclear Repulsion	3052.30651469	Eh
Electronic Energy	-5486.96212530	Eh
One Electron Energy	-9417.27443695	Eh
Two Electron Energy	3930.31231165	Eh
Potential Energy	-4862.76821921	Eh
Kinetic Energy	2428.11260859	Eh
Virial Ratio	2.00269469
Dispersion correction	-0.022569142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.26691	22.33705	-2.92986
y	-8.39405	6.38625	-2.00780
z	19.79967	-17.85714	1.94253
μ [Debye]			10.28998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65561061	Eh
Final Single Point Energy	-2434.67817976
Nuclear Repulsion	3052.30651469	Eh
Dispersion correction	-0.022569142	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License