metosulam_CONF101_octanol

Title:	metosulam_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429872
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_CONF101_octanol
Cl	3.907078	2.145574	1.975569
Cl	1.088100	-1.809083	-0.328569
S	0.573005	1.637031	0.031849
O	-3.343019	-0.514981	-2.919385
O	0.242924	2.921410	0.613649
O	1.243188	1.530235	-1.244704
O	-5.642120	-1.942981	0.943855
N	-2.597181	-0.154900	-0.838732
N	1.437254	0.769281	1.133060
N	-1.477737	0.468922	-1.228212
N	-1.605680	0.371838	1.032472
N	-3.680353	-0.813462	1.159948
C	-0.951978	0.744293	-0.066726
C	2.624931	0.098055	0.801947
C	-2.672689	-0.221211	0.529543
C	-3.565022	-0.678162	-1.644992
C	3.867038	0.615664	1.173660
C	5.062745	-0.054234	0.929580
C	2.598551	-1.126574	0.138869
C	-4.612378	-1.288853	-1.019349
C	4.979911	-1.269749	0.258595
C	-4.611158	-1.329797	0.399510
C	3.768912	-1.805707	-0.142785
C	6.383919	0.505092	1.351162
C	-4.304586	-1.030585	-3.842189
C	-5.711651	-2.034317	2.364867
H	1.311238	1.066445	2.095567
H	-5.424572	-1.734335	-1.574426
H	5.890725	-1.813758	0.044398
H	3.739023	-2.753341	-0.662466
H	6.582345	1.469137	0.880165
H	6.429875	0.658021	2.430448
H	7.190896	-0.171358	1.075736
H	-4.388638	-2.114174	-3.752107
H	-3.933432	-0.777556	-4.830668
H	-5.279235	-0.565233	-3.690509
H	-4.868842	-2.593806	2.771466
H	-5.747182	-1.048719	2.829191
H	-6.634362	-2.567113	2.579507

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	1.727798
Cl2	C19	1.722144
S3	C13	1.769822
S3	N9	1.646992
S3	O6	1.445731
S3	O5	1.448128
O4	C25	1.428995
O4	C16	1.303837
O7	C26	1.425641
O7	C22	1.317266
N8	N10	1.339404
N8	C15	1.371960
N8	C16	1.364029
N9	H27	1.015188
N9	C14	1.403836
N10	C13	1.304339
N11	C13	1.332023
N11	C15	1.320285
N12	C15	1.327990
N12	C22	1.308154
C14	C19	1.392869
C14	C17	1.396037
C16	C20	1.364305
C17	C18	1.392140
C18	C24	1.495352
C18	C21	1.390884
C19	C23	1.382134
C20	C22	1.419450
C20	H28	1.079918
C21	C23	1.383790
C21	H29	1.082316
C23	H30	1.081190
C24	H32	1.091035
C24	H31	1.091143
C24	H33	1.088419
C25	H36	1.090642
C25	H35	1.085758
C25	H34	1.090571
C26	H37	1.090265
C26	H38	1.090075
C26	H39	1.086894

Solvation input


CPCM Dielectric	-0.04611921Eh
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	-2434.69317518	Eh
Nuclear Repulsion	2935.69852835	Eh
Electronic Energy	-5370.39170353	Eh
One Electron Energy	-9185.74211918	Eh
Two Electron Energy	3815.35041566	Eh
Potential Energy	-4862.75585686	Eh
Kinetic Energy	2428.06268168	Eh
Virial Ratio	2.00273078
Dispersion correction	-0.020223866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.54499	9.85004	-1.69494
y	-12.28284	8.91714	-3.36570
z	-3.21052	2.67190	-0.53862
μ [Debye]			9.67584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69317518	Eh
Final Single Point Energy	-2434.71339904
CPCM Dielectric	-0.04611921	Eh
Nuclear Repulsion	2935.69852835	Eh
Dispersion correction	-0.020223866	Eh

Report data

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