metosulam_CONF184_gas

Title:	metosulam_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429885
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_CONF184_gas
Cl	4.374771	0.812935	-1.394594
Cl	0.486848	-1.077231	1.812075
S	1.007739	-0.230124	-1.976457
O	-3.022121	2.165087	0.671878
O	1.331220	1.159088	-2.161398
O	1.025563	-1.215828	-3.022552
O	-5.358482	-1.922289	1.030027
N	-2.257275	0.231062	-0.173967
N	2.007947	-0.819287	-0.774382
N	-1.137245	0.757226	-0.683097
N	-1.249703	-1.468743	-1.105571
N	-3.353221	-1.871907	-0.034784
C	-0.596344	-0.307070	-1.220200
C	2.426777	0.011083	0.275416
C	-2.324063	-1.124898	-0.433211
C	-3.236541	0.884038	0.507271
C	3.524197	0.857191	0.095972
C	3.972337	1.712122	1.100923
C	1.806889	-0.000362	1.524574
C	-4.298180	0.134328	0.923272
C	3.310506	1.669817	2.321611
C	-4.298042	-1.254568	0.611702
C	2.247618	0.814690	2.549130
C	5.132268	2.633330	0.885354
C	-3.994401	2.920029	1.371844
C	-5.422408	-3.310801	0.731016
H	1.841915	-1.795260	-0.560615
H	-5.124873	0.561938	1.468451
H	3.643150	2.319311	3.121077
H	1.758095	0.787686	3.512006
H	5.323476	3.228579	1.776484
H	6.042746	2.082716	0.646990
H	4.946216	3.316653	0.056324
H	-4.957812	2.903149	0.857953
H	-3.621278	3.939119	1.397750
H	-4.120504	2.557358	2.394175
H	-5.410133	-3.488875	-0.344251
H	-4.591961	-3.855740	1.179748
H	-6.361853	-3.658332	1.151593

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	1.716747
Cl2	C19	1.727661
S3	C13	1.775085
S3	N9	1.671082
S3	O6	1.437444
S3	O5	1.438316
O4	C16	1.309259
O4	C25	1.416057
O7	C22	1.321128
O7	C26	1.421780
N8	N10	1.338107
N8	C16	1.359936
N8	C15	1.382134
N9	H27	1.012811
N9	C14	1.402501
N10	C13	1.309114
N11	C13	1.337723
N11	C15	1.313220
N12	C22	1.300668
N12	C15	1.332641
C14	C19	1.394556
C14	C17	1.397294
C16	C20	1.364624
C17	C18	1.393436
C18	C24	1.496841
C18	C21	1.389205
C19	C23	1.381400
C20	H28	1.078653
C20	C22	1.423414
C21	C23	1.383018
C21	H29	1.082423
C23	H30	1.080506
C24	H31	1.088575
C24	H33	1.090338
C24	H32	1.090396
C25	H34	1.092030
C25	H35	1.085558
C25	H36	1.092059
C26	H39	1.086379
C26	H38	1.089936
C26	H37	1.089982

Total SCF energy

	Value	Units
Total Energy	-2434.65701977	Eh
Nuclear Repulsion	3004.84574947	Eh
Electronic Energy	-5439.50276924	Eh
One Electron Energy	-9322.44956556	Eh
Two Electron Energy	3882.94679632	Eh
Potential Energy	-4862.76836235	Eh
Kinetic Energy	2428.11134257	Eh
Virial Ratio	2.00269579
Dispersion correction	-0.021464656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.48423	14.46926	-2.01497
y	8.27153	-7.24717	1.02437
z	14.85770	-11.80301	3.05469
μ [Debye]			9.65902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65701977	Eh
Final Single Point Energy	-2434.67848443
Nuclear Repulsion	3004.84574947	Eh
Dispersion correction	-0.021464656	Eh

Report data

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