metosulam_CONF96_octanol

Title:	metosulam_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429854
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_CONF96_octanol
Cl	1.032529	-1.450337	-1.048658
Cl	4.373387	1.340581	2.094971
S	0.783173	1.548220	0.834663
O	-3.541483	0.962609	-2.287441
O	0.595648	2.368786	2.012708
O	1.280095	2.090572	-0.409602
O	-5.555373	-1.921107	0.856612
N	-2.567086	0.369786	-0.358878
N	1.733315	0.268362	1.247187
N	-1.451045	1.078675	-0.571510
N	-1.356207	-0.000485	1.418598
N	-3.491750	-1.067410	1.279831
C	-0.791621	0.805177	0.520363
C	2.822439	-0.134021	0.455984
C	-2.508740	-0.288301	0.844631
C	-3.648294	0.273067	-1.185764
C	2.639156	-0.977095	-0.639054
C	3.703688	-1.452186	-1.401083
C	4.120310	0.261567	0.772973
C	-4.673867	-0.516905	-0.755280
C	4.981010	-1.048260	-1.026229
C	-4.534769	-1.169305	0.497593
C	5.201173	-0.202945	0.047173
C	3.497212	-2.370615	-2.563329
C	-4.614255	0.903757	-3.229441
C	-5.489799	-2.608056	2.104765
H	1.783990	0.087009	2.244597
H	-5.570762	-0.652126	-1.341217
H	5.830890	-1.407288	-1.592481
H	6.206827	0.097214	0.307234
H	4.451670	-2.637939	-3.013478
H	3.001298	-3.294750	-2.261679
H	2.880132	-1.911414	-3.337028
H	-5.537554	1.288323	-2.794717
H	-4.764623	-0.116037	-3.585800
H	-4.314878	1.536241	-4.059687
H	-5.386362	-1.914746	2.939401
H	-6.431885	-3.142471	2.194904
H	-4.665940	-3.321630	2.125275

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	1.724234
Cl2	C19	1.725108
S3	C13	1.769427
S3	O5	1.447855
S3	N9	1.646506
S3	O6	1.445432
O4	C16	1.304059
O4	C25	1.428869
O7	C22	1.317472
O7	C26	1.426213
N8	C15	1.372923
N8	N10	1.339135
N8	C16	1.364590
N9	H27	1.015029
N9	C14	1.405029
N10	C13	1.304541
N11	C13	1.332169
N11	C15	1.319321
N12	C15	1.327674
N12	C22	1.307734
C14	C19	1.393356
C14	C17	1.394086
C16	C20	1.364248
C17	C18	1.392705
C18	C21	1.391123
C18	C24	1.495647
C19	C23	1.382325
C20	C22	1.419389
C20	H28	1.079828
C21	C23	1.383915
C21	H29	1.082515
C23	H30	1.081234
C24	H31	1.088617
C24	H33	1.090992
C24	H32	1.091306
C25	H36	1.085804
C25	H34	1.090576
C25	H35	1.090680
C26	H37	1.089952
C26	H38	1.086853
C26	H39	1.090116

Solvation input


CPCM Dielectric	-0.04672196Eh
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	-2434.69339711	Eh
Nuclear Repulsion	2947.42441327	Eh
Electronic Energy	-5382.11781038	Eh
One Electron Energy	-9209.16095054	Eh
Two Electron Energy	3827.04314017	Eh
Potential Energy	-4862.75940011	Eh
Kinetic Energy	2428.06600300	Eh
Virial Ratio	2.00272950
Dispersion correction	-0.020332660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.10295	16.89881	-2.20414
y	-14.11899	11.15139	-2.96761
z	-13.51391	11.29685	-2.21706
μ [Debye]			10.95638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69339711	Eh
Final Single Point Energy	-2434.71372977
CPCM Dielectric	-0.04672196	Eh
Nuclear Repulsion	2947.42441327	Eh
Dispersion correction	-0.020332660	Eh

Report data

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