metosulam_CONF183_octanol

Title:	metosulam_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429860
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_CONF183_octanol
Cl	4.430644	0.719604	-1.341155
Cl	0.410532	-1.045794	1.777015
S	1.042076	-0.367179	-1.977523
O	-2.893204	2.117354	0.646622
O	1.347471	1.021903	-2.229625
O	1.100266	-1.377369	-3.007586
O	-5.351143	-1.889675	1.030955
N	-2.220265	0.170657	-0.232748
N	2.034466	-0.881118	-0.762100
N	-1.083097	0.662164	-0.732444
N	-1.276687	-1.548977	-1.190976
N	-3.382403	-1.888583	-0.105826
C	-0.584833	-0.414165	-1.281468
C	2.405973	-0.004879	0.274333
C	-2.341177	-1.169682	-0.508710
C	-3.165601	0.853798	0.475924
C	3.508125	0.837231	0.108838
C	3.908894	1.740274	1.091304
C	1.725028	0.036540	1.490686
C	-4.241564	0.133403	0.903327
C	3.177731	1.758945	2.274415
C	-4.292147	-1.248188	0.581255
C	2.106264	0.910974	2.490358
C	5.082553	2.647778	0.902075
C	-3.806346	2.913313	1.403306
C	-5.461509	-3.287533	0.773164
H	1.978871	-1.876104	-0.558410
H	-5.038912	0.584765	1.475095
H	3.465338	2.448776	3.057501
H	1.570744	0.936038	3.429280
H	6.007728	2.086225	0.763861
H	4.959713	3.287447	0.027059
H	5.211266	3.291866	1.770265
H	-3.379040	3.911128	1.429963
H	-3.904770	2.533563	2.420900
H	-4.784141	2.950754	0.921983
H	-4.627782	-3.840995	1.205651
H	-6.386948	-3.601229	1.248344
H	-5.515705	-3.495369	-0.295418

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	1.722602
Cl2	C19	1.726653
S3	C13	1.770179
S3	N9	1.651128
S3	O6	1.443918
S3	O5	1.444427
O4	C16	1.303807
O4	C25	1.428268
O7	C22	1.317273
O7	C26	1.425708
N8	N10	1.335824
N8	C16	1.364756
N8	C15	1.373784
N9	H27	1.017142
N9	C14	1.407127
N10	C13	1.306973
N11	C13	1.332160
N11	C15	1.320034
N12	C22	1.307601
N12	C15	1.327888
C14	C17	1.396881
C14	C19	1.394603
C16	C20	1.363576
C17	C18	1.393320
C18	C21	1.390935
C18	C24	1.495609
C19	C23	1.381781
C20	H28	1.080005
C20	C22	1.419536
C21	C23	1.383375
C21	H29	1.082501
C23	H30	1.081196
C24	H31	1.091052
C24	H32	1.090834
C24	H33	1.088655
C25	H36	1.090485
C25	H34	1.085788
C25	H35	1.090594
C26	H38	1.086572
C26	H37	1.090168
C26	H39	1.089954

Solvation input


CPCM Dielectric	-0.04822176Eh
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	-2434.69287342	Eh
Nuclear Repulsion	3012.63880665	Eh
Electronic Energy	-5447.33168007	Eh
One Electron Energy	-9339.22045191	Eh
Two Electron Energy	3891.88877184	Eh
Potential Energy	-4862.75847298	Eh
Kinetic Energy	2428.06559956	Eh
Virial Ratio	2.00272945
Dispersion correction	-0.021699849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32947	13.71500	-2.61447
y	8.99112	-7.49774	1.49339
z	15.21687	-10.58274	4.63413
μ [Debye]			14.04692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69287342	Eh
Final Single Point Energy	-2434.71457327
CPCM Dielectric	-0.04822176	Eh
Nuclear Repulsion	3012.63880665	Eh
Dispersion correction	-0.021699849	Eh

Report data

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