Bensultap_CONF215_octanol

Title:	Bensultap_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343300
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO4S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Bensultap_CONF215_octanol
S	0.540026	-1.895986	1.685189
S	2.759267	2.450778	0.583987
S	-1.435461	-1.955095	1.015060
S	0.967820	3.361730	1.121058
O	-1.720983	-0.807137	0.167203
O	-2.197103	-2.167307	2.234453
O	1.331456	4.768103	1.202030
O	0.397981	2.681405	2.274336
N	1.855947	0.351386	-1.500133
C	1.485417	0.037491	-0.140970
C	1.421277	-1.471946	0.148837
C	2.405134	0.699255	0.882625
C	3.129529	-0.165765	-1.947132
C	0.803889	0.101781	-2.457637
C	-1.523922	-3.411853	0.017739
C	-0.146529	3.156921	-0.242073
C	-1.610351	-4.645446	0.652383
C	0.195730	3.697377	-1.475728
C	-1.523276	-3.295402	-1.364783
C	-1.358010	2.516105	-0.033914
C	-1.699169	-5.787033	-0.124950
C	-0.697782	3.575936	-2.525555
C	-1.609055	-4.450917	-2.128368
C	-2.244663	2.405999	-1.096484
C	-1.698426	-5.689941	-1.511630
C	-1.916002	2.932215	-2.335999
H	0.482585	0.439989	0.005230
H	0.967897	-2.022880	-0.678628
H	2.418142	-1.899266	0.283801
H	2.009963	0.589556	1.893068
H	3.396987	0.238899	0.894047
H	3.394114	0.301620	-2.897415
H	3.144965	-1.253758	-2.105985
H	3.927644	0.077574	-1.245003
H	0.630715	-0.963573	-2.673809
H	1.050302	0.583814	-3.405847
H	-0.136741	0.527565	-2.107268
H	-1.611208	-4.723846	1.731839
H	1.144822	4.195700	-1.628348
H	-1.464656	-2.329145	-1.847729
H	-1.614028	2.098696	0.929843
H	-1.773887	-6.754185	0.353751
H	-0.443538	3.984839	-3.494237
H	-1.612026	-4.377018	-3.207493
H	-3.192043	1.905021	-0.948665
H	-1.770389	-6.586669	-2.112942
H	-2.609529	2.839366	-3.161688

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.821206
S1	S3	2.086891
S2	C12	1.811747
S2	S4	2.080279
S3	O6	1.453290
S3	O5	1.455401
S3	C15	1.767659
S4	O7	1.454879
S4	O8	1.455201
S4	C16	1.772525
N9	C13	1.445429
N9	C14	1.444279
N9	C10	1.443311
C10	C11	1.538344
C10	H27	1.090436
C10	C12	1.526944
C11	H28	1.092602
C11	H29	1.092958
C12	H30	1.090499
C12	H31	1.093540
C13	H32	1.091555
C13	H34	1.090498
C13	H33	1.099637
C14	H37	1.090337
C14	H35	1.100772
C14	H36	1.091869
C15	C19	1.387418
C15	C17	1.389962
C16	C20	1.386240
C16	C18	1.389654
C17	H38	1.082300
C17	C21	1.383964
C18	H39	1.082772
C18	C22	1.383925
C19	H40	1.081816
C19	C23	1.387673
C20	H41	1.081019
C20	C24	1.388284
C21	H42	1.081721
C21	C25	1.390075
C22	C26	1.390816
C22	H43	1.081752
C23	H44	1.081656
C23	C25	1.386915
C24	H45	1.081831
C24	C26	1.386116
C25	H46	1.082070
C26	H47	1.082295

Solvation input


CPCM Dielectric	-0.04401846Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2608.99250914	Eh
Nuclear Repulsion	3306.97508236	Eh
Electronic Energy	-5915.96759150	Eh
One Electron Energy	-10167.67909208	Eh
Two Electron Energy	4251.71150058	Eh
Potential Energy	-5210.47719318	Eh
Kinetic Energy	2601.48468404	Eh
Virial Ratio	2.00288598
Dispersion correction	-0.033275463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43211	-4.53981	0.89229
y	-12.69262	8.61293	-4.07969
z	-23.91244	19.79362	-4.11882
μ [Debye]			14.90905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.99250914	Eh
Final Single Point Energy	-2609.0257846
CPCM Dielectric	-0.04401846	Eh
Nuclear Repulsion	3306.97508236	Eh
Dispersion correction	-0.033275463	Eh

Report data

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