pyributicarb_CONF117_octanol

Title:	pyributicarb_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378957
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF117_octanol
S	2.667176	-1.398555	0.928122
O	0.951066	-0.369738	-0.796256
O	-1.485019	3.447357	-0.267336
N	2.467310	1.057413	-0.061233
N	0.483443	2.282362	-0.202729
C	-2.911249	-2.438108	1.459769
C	-1.778732	-2.459445	0.439538
C	-2.955758	-1.131096	2.250899
C	-2.715262	-3.593871	2.448265
C	-4.250938	-2.609319	0.733449
C	-0.882597	-1.405578	0.300642
C	-1.611721	-3.567989	-0.396258
C	0.128999	-1.468296	-0.644571
C	-0.598977	-3.613506	-1.339685
C	0.290205	-2.555407	-1.476518
C	2.000884	-0.198915	0.012529
C	1.712991	2.099118	-0.665192
C	3.741134	1.390684	0.559219
C	2.286158	2.889078	-1.641258
C	1.520613	3.940379	-2.140951
C	-0.239128	3.259500	-0.703483
C	0.239648	4.141877	-1.679065
C	-2.048408	2.476998	0.605228
H	-3.785525	-1.159217	2.959358
H	-2.044301	-0.966441	2.829002
H	-3.109021	-0.260430	1.608893
H	-1.771709	-3.496345	2.988819
H	-3.521089	-3.604893	3.185550
H	-2.714659	-4.564878	1.950699
H	-5.076085	-2.587370	1.448656
H	-4.417472	-1.808328	0.010330
H	-4.311906	-3.557707	0.197691
H	-0.954302	-0.520065	0.918247
H	-2.285291	-4.412103	-0.317032
H	-0.494800	-4.483191	-1.975499
H	1.086075	-2.579993	-2.209603
H	4.553512	0.814635	0.118284
H	3.713073	1.189551	1.629278
H	3.939013	2.448244	0.412285
H	3.286417	2.698537	-2.004552
H	1.929304	4.589979	-2.903675
H	-0.380813	4.944297	-2.054118
H	-2.108105	1.498503	0.125216
H	-3.054891	2.825164	0.826367
H	-1.491066	2.385398	1.538283

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	C16	1.649664
O2	C13	1.380446
O2	C16	1.336200
O3	C23	1.421398
O3	C21	1.333326
N4	C18	1.455561
N4	C16	1.342145
N4	C17	1.420885
N5	C17	1.326363
N5	C21	1.314406
C6	C9	1.533403
C6	C10	1.533499
C6	C7	1.524441
C6	C8	1.528446
C7	C11	1.390319
C7	C12	1.398327
C8	H25	1.091819
C8	H26	1.092575
C8	H24	1.091429
C9	H27	1.091789
C9	H29	1.091067
C9	H28	1.092276
C10	H31	1.091889
C10	H30	1.092186
C10	H32	1.090960
C11	C13	1.385889
C11	H33	1.081994
C12	H34	1.082821
C12	C14	1.384838
C13	C15	1.378381
C14	C15	1.388863
C14	H35	1.082342
C15	H36	1.082325
C17	C19	1.380312
C18	H39	1.085900
C18	H38	1.089159
C18	H37	1.089135
C19	C20	1.393193
C19	H40	1.081114
C20	H41	1.082015
C20	C22	1.376522
C21	C22	1.399849
C22	H42	1.081441
C23	H45	1.090693
C23	H44	1.087718
C23	H43	1.091525

Solvation input


CPCM Dielectric	-0.02438196Eh
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	-1357.41591553	Eh
Nuclear Repulsion	2108.93534615	Eh
Electronic Energy	-3466.35126168	Eh
One Electron Energy	-6045.82345456	Eh
Two Electron Energy	2579.47219288	Eh
Potential Energy	-2709.91027668	Eh
Kinetic Energy	1352.49436115	Eh
Virial Ratio	2.00363887
Dispersion correction	-0.023209628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.54385	20.98022	-0.56363
y	-8.74096	10.30182	1.56086
z	10.67435	-11.45441	-0.78006
μ [Debye]			4.66090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41591553	Eh
Final Single Point Energy	-1357.43912516
CPCM Dielectric	-0.02438196	Eh
Nuclear Repulsion	2108.93534615	Eh
Dispersion correction	-0.023209628	Eh

Report data

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