metosulam_CONF166_gas

Title:	metosulam_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429889
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_CONF166_gas
Cl	0.424152	1.730574	1.062120
Cl	4.544597	-0.945552	-1.147758
S	1.154265	-0.121916	-2.269255
O	-3.794740	1.766927	-1.271937
O	0.955337	0.709358	-3.427173
O	1.693941	-1.451816	-2.317654
O	-4.234638	-1.094894	2.458519
N	-2.225191	0.277293	-0.671143
N	2.108141	0.777481	-1.219650
N	-1.363352	0.611348	-1.638878
N	-0.530117	-1.064494	-0.356343
N	-2.367968	-1.217884	1.170040
C	-0.386085	-0.224252	-1.387990
C	2.426118	0.241309	0.041578
C	-1.710174	-0.734870	0.115767
C	-3.443859	0.830348	-0.427091
C	1.687283	0.550314	1.186446
C	1.926999	-0.034901	2.422935
C	3.505080	-0.631697	0.178808
C	-4.130975	0.349051	0.649509
C	2.978351	-0.940455	2.494971
C	-3.527051	-0.683693	1.420599
C	3.770732	-1.227509	1.399690
C	1.069414	0.258078	3.614727
C	-5.047245	2.401433	-1.084247
C	-3.685954	-2.132823	3.259650
H	1.869435	1.761821	-1.242508
H	-5.103056	0.726943	0.924931
H	3.188522	-1.425919	3.439252
H	4.600080	-1.914265	1.489601
H	1.408578	-0.308194	4.480302
H	1.085037	1.315692	3.879584
H	0.030172	-0.014255	3.422585
H	-5.096246	2.907932	-0.117929
H	-5.870869	1.689131	-1.164724
H	-5.132561	3.137167	-1.877824
H	-3.522340	-3.041691	2.680713
H	-2.737352	-1.834268	3.706361
H	-4.418330	-2.319799	4.040032

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	1.733197
Cl2	C19	1.714316
S3	C13	1.777577
S3	O6	1.436045
S3	N9	1.679424
S3	O5	1.439223
O4	C25	1.416543
O4	C16	1.309222
O7	C26	1.421324
O7	C22	1.321758
N8	C16	1.360361
N8	N10	1.338234
N8	C15	1.381645
N9	C14	1.406871
N9	H27	1.013128
N10	C13	1.310047
N11	C13	1.338300
N11	C15	1.313040
N12	C15	1.333224
N12	C22	1.300620
C14	C17	1.397170
C14	C19	1.394679
C16	C20	1.364860
C17	C18	1.388829
C18	C24	1.497216
C18	C21	1.389445
C19	C23	1.384238
C20	H28	1.078703
C20	C22	1.423329
C21	C23	1.381994
C21	H29	1.082365
C23	H30	1.080526
C24	H32	1.090386
C24	H33	1.091379
C24	H31	1.088539
C25	H34	1.092114
C25	H36	1.085517
C25	H35	1.091882
C26	H37	1.089944
C26	H39	1.086430
C26	H38	1.090198

Total SCF energy

	Value	Units
Total Energy	-2434.65472808	Eh
Nuclear Repulsion	3065.91089034	Eh
Electronic Energy	-5500.56561842	Eh
One Electron Energy	-9444.42668013	Eh
Two Electron Energy	3943.86106171	Eh
Potential Energy	-4862.75645935	Eh
Kinetic Energy	2428.10173128	Eh
Virial Ratio	2.00269881
Dispersion correction	-0.023089156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.08230	22.27160	-2.81070
y	-0.21206	1.25562	1.04356
z	22.20737	-19.41800	2.78937
μ [Debye]			10.40884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65472808	Eh
Final Single Point Energy	-2434.67781723
Nuclear Repulsion	3065.91089034	Eh
Dispersion correction	-0.023089156	Eh

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