pyributicarb_CONF111_octanol

Title:	pyributicarb_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378959
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_CONF111_octanol
S	2.163261	-0.727614	1.816374
O	0.445322	0.060303	-0.027263
O	-0.880979	4.233402	-1.192179
N	2.368912	1.145723	-0.055685
N	0.738498	2.706084	-0.668263
C	-1.944707	-4.192319	0.408367
C	-1.784180	-2.725649	0.794845
C	-0.686648	-4.960439	0.833579
C	-2.121078	-4.301482	-1.110985
C	-3.154254	-4.839132	1.080442
C	-0.734128	-1.987500	0.244237
C	-2.632808	-2.077935	1.689259
C	-0.555124	-0.664340	0.590033
C	-2.441421	-0.742207	2.025052
C	-1.395122	-0.018095	1.480619
C	1.639757	0.196140	0.553769
C	1.809998	2.013675	-1.031678
C	3.776905	1.298369	0.280961
C	2.415072	2.139105	-2.266367
C	1.861420	3.054022	-3.159375
C	0.209118	3.544611	-1.530706
C	0.741329	3.771342	-2.805832
C	-1.473087	3.978943	0.073361
H	-0.774956	-6.015661	0.565546
H	0.213345	-4.576238	0.350789
H	-0.533190	-4.903585	1.913149
H	-2.242688	-5.346105	-1.405794
H	-3.004759	-3.756362	-1.448563
H	-1.260846	-3.908926	-1.655277
H	-3.228495	-5.884316	0.774927
H	-3.078859	-4.826584	2.169462
H	-4.091188	-4.353053	0.801273
H	-0.044675	-2.440485	-0.457750
H	-3.462094	-2.605752	2.139117
H	-3.117933	-0.263279	2.721163
H	-1.235465	1.022398	1.734971
H	4.168895	2.172614	-0.230356
H	4.353257	0.423978	-0.019921
H	3.898211	1.443115	1.353021
H	3.281088	1.548126	-2.530760
H	2.304112	3.188988	-4.137526
H	0.282533	4.483169	-3.478516
H	-1.830548	2.950243	0.153032
H	-2.322844	4.654217	0.145042
H	-0.787022	4.181056	0.897380

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	1.649712
O2	C16	1.335187
O2	C13	1.380961
O3	C23	1.420188
O3	C21	1.333171
N4	C18	1.455705
N4	C16	1.343432
N4	C17	1.420665
N5	C17	1.326504
N5	C21	1.314222
C6	C9	1.533445
C6	C10	1.527434
C6	C7	1.525207
C6	C8	1.534121
C7	C11	1.396654
C7	C12	1.392724
C8	H25	1.091185
C8	H26	1.091903
C8	H24	1.092306
C9	H29	1.091033
C9	H28	1.091791
C9	H27	1.092217
C10	H31	1.091699
C10	H32	1.091812
C10	H30	1.091449
C11	H33	1.083202
C11	C13	1.379264
C12	H34	1.081054
C12	C14	1.390523
C13	C15	1.384331
C14	C15	1.384011
C14	H35	1.082410
C15	H36	1.082964
C17	C19	1.380690
C18	H39	1.088567
C18	H38	1.089620
C18	H37	1.086004
C19	C20	1.393222
C19	H40	1.081269
C20	H41	1.082114
C20	C22	1.376279
C21	C22	1.400215
C22	H42	1.081524
C23	H45	1.091120
C23	H44	1.087759
C23	H43	1.091948

Solvation input


CPCM Dielectric	-0.02415075Eh
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	-1357.41597853	Eh
Nuclear Repulsion	2076.62215057	Eh
Electronic Energy	-3434.03812911	Eh
One Electron Energy	-5981.36436489	Eh
Two Electron Energy	2547.32623578	Eh
Potential Energy	-2709.90365285	Eh
Kinetic Energy	1352.48767432	Eh
Virial Ratio	2.00364388
Dispersion correction	-0.022056820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.76714	12.68070	-0.08644
y	-21.17749	22.02380	0.84630
z	-0.16174	-1.40586	-1.56760
μ [Debye]			4.53344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41597853	Eh
Final Single Point Energy	-1357.43803535
CPCM Dielectric	-0.02415075	Eh
Nuclear Repulsion	2076.62215057	Eh
Dispersion correction	-0.022056820	Eh

Report data

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