metosulam_CONF161_octanol

Title:	metosulam_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429865
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_CONF161_octanol
Cl	4.353187	0.212291	1.340538
Cl	0.312503	0.114387	-2.221292
S	1.319068	-1.790943	0.974811
O	-2.356471	2.062914	0.814515
O	1.422240	-3.219060	0.783787
O	1.680249	-1.159615	2.222089
O	-5.459911	-0.769091	-1.333286
N	-1.951406	-0.092766	0.362590
N	2.215604	-1.099827	-0.238997
N	-0.721450	-0.084311	0.882237
N	-1.210192	-2.115581	0.003576
N	-3.426413	-1.586829	-0.729750
C	-0.349801	-1.311731	0.624754
C	2.264185	0.303503	-0.357407
C	-2.255768	-1.325008	-0.161163
C	-2.820335	0.957484	0.300771
C	3.187078	1.043921	0.383972
C	3.223487	2.437688	0.342933
C	1.411045	0.994303	-1.219123
C	-4.026539	0.712667	-0.286654
C	2.327609	3.076036	-0.507158
C	-4.276022	-0.593996	-0.782549
C	1.441464	2.371911	-1.303250
C	4.189945	3.228330	1.166416
C	-3.189841	3.223930	0.786551
C	-5.790498	-2.061106	-1.838937
H	2.188366	-1.632934	-1.104619
H	-4.778303	1.481690	-0.383808
H	2.333338	4.157218	-0.559344
H	0.773753	2.895050	-1.973829
H	4.084352	3.010097	2.229953
H	5.224062	3.012003	0.893845
H	4.026075	4.295522	1.026700
H	-3.431769	3.506240	-0.238850
H	-2.610749	4.015538	1.252315
H	-4.105721	3.060571	1.355839
H	-5.114603	-2.364050	-2.638830
H	-5.775043	-2.814044	-1.050537
H	-6.799306	-1.972430	-2.233127

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	1.722335
Cl2	C19	1.727828
S3	C13	1.771245
S3	N9	1.659743
S3	O6	1.443859
S3	O5	1.444525
O4	C25	1.429421
O4	C16	1.304254
O7	C26	1.426280
O7	C22	1.317408
N8	C16	1.364509
N8	N10	1.335251
N8	C15	1.373089
N9	H27	1.016979
N9	C14	1.409154
N10	C13	1.308044
N11	C13	1.331281
N11	C15	1.321126
N12	C15	1.327498
N12	C22	1.307800
C14	C17	1.396278
C14	C19	1.395567
C16	C20	1.363793
C17	C18	1.394846
C18	C24	1.495754
C18	C21	1.390230
C19	C23	1.380509
C20	H28	1.079808
C20	C22	1.419691
C21	H29	1.082456
C21	C23	1.383766
C23	H30	1.081290
C24	H32	1.091096
C24	H33	1.088702
C24	H31	1.090819
C25	H35	1.085784
C25	H36	1.090693
C25	H34	1.090722
C26	H38	1.090289
C26	H39	1.086712
C26	H37	1.090155

Solvation input


CPCM Dielectric	-0.04822500Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2434.69111201	Eh
Nuclear Repulsion	3051.70551683	Eh
Electronic Energy	-5486.39662884	Eh
One Electron Energy	-9417.07093715	Eh
Two Electron Energy	3930.67430831	Eh
Potential Energy	-4862.75384186	Eh
Kinetic Energy	2428.06272985	Eh
Virial Ratio	2.00272991
Dispersion correction	-0.022582937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.30911	16.19699	-3.11212
y	18.62312	-13.88211	4.74101
z	-2.15858	0.17958	-1.97900
μ [Debye]			15.26749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69111201	Eh
Final Single Point Energy	-2434.71369495
CPCM Dielectric	-0.048225	Eh
Nuclear Repulsion	3051.70551683	Eh
Dispersion correction	-0.022582937	Eh

Report data

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