metosulam_CONF123_gas

Title:	metosulam_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429896
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_CONF123_gas
Cl	3.787933	2.752503	1.277735
Cl	1.228111	-1.252122	-1.251149
S	0.546154	0.353796	1.655700
O	-3.486330	1.711771	-1.625825
O	1.265786	-0.845211	1.989809
O	0.135729	1.333859	2.632916
O	-5.484278	-2.540268	-1.137165
N	-2.611503	0.076346	-0.360511
N	1.412429	1.180711	0.481707
N	-1.544535	0.783024	0.030205
N	-1.496368	-1.301248	0.919891
N	-3.536160	-2.089700	-0.059997
C	-0.932632	-0.100280	0.777587
C	2.627409	0.697893	-0.014247
C	-2.581234	-1.192917	0.184041
C	-3.611411	0.483522	-1.186749
C	3.829152	1.357687	0.255004
C	5.050522	0.946083	-0.269995
C	2.676772	-0.424165	-0.840051
C	-4.598513	-0.422110	-1.447783
C	5.047124	-0.191599	-1.066918
C	-4.500252	-1.708094	-0.845296
C	3.879750	-0.876912	-1.348251
C	6.321609	1.681280	0.021687
C	-4.480872	2.210735	-2.501812
C	-5.436648	-3.842276	-0.567966
H	1.358569	2.181093	0.623197
H	-5.434626	-0.191796	-2.089296
H	5.981788	-0.548079	-1.479923
H	3.898134	-1.756703	-1.975551
H	6.270195	2.719311	-0.308422
H	6.540181	1.694855	1.090026
H	7.162242	1.210562	-0.484761
H	-5.461719	2.229732	-2.022175
H	-4.535456	1.621693	-3.419759
H	-4.183673	3.225839	-2.746506
H	-4.543543	-4.383150	-0.880792
H	-5.452215	-3.803601	0.521119
H	-6.323819	-4.353242	-0.931773

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	1.730084
Cl2	C19	1.718468
S3	C13	1.778785
S3	O5	1.437747
S3	N9	1.677045
S3	O6	1.443580
O4	C16	1.310354
O4	C25	1.416133
O7	C26	1.421788
O7	C22	1.321366
N8	N10	1.338086
N8	C16	1.359514
N8	C15	1.381478
N9	H27	1.011773
N9	C14	1.398306
N10	C13	1.308905
N11	C13	1.334306
N11	C15	1.315350
N12	C15	1.332538
N12	C22	1.300689
C14	C19	1.394060
C14	C17	1.397144
C16	C20	1.364800
C17	C18	1.391685
C18	C24	1.497082
C18	C21	1.389035
C19	C23	1.382173
C20	H28	1.078735
C20	C22	1.423517
C21	H29	1.082242
C21	C23	1.382593
C23	H30	1.080683
C24	H33	1.088453
C24	H31	1.090469
C24	H32	1.090553
C25	H34	1.092004
C25	H36	1.085651
C25	H35	1.092052
C26	H38	1.089883
C26	H37	1.089973
C26	H39	1.086515

Total SCF energy

	Value	Units
Total Energy	-2434.65621259	Eh
Nuclear Repulsion	2936.45548726	Eh
Electronic Energy	-5371.11169984	Eh
One Electron Energy	-9185.72077122	Eh
Two Electron Energy	3814.60907137	Eh
Potential Energy	-4862.75360719	Eh
Kinetic Energy	2428.09739460	Eh
Virial Ratio	2.00270122
Dispersion correction	-0.019936068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.33707	9.96697	-1.37010
y	-2.71667	3.37104	0.65437
z	-12.76652	9.96683	-2.79969
μ [Debye]			8.09539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.65621259	Eh
Final Single Point Energy	-2434.67614865
Nuclear Repulsion	2936.45548726	Eh
Dispersion correction	-0.019936068	Eh

Report data

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