pyributicarb_CONF81_octanol

Title:	pyributicarb_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378936
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_CONF81_octanol
S	2.674223	-1.769102	-0.212948
O	1.182706	0.153589	0.813945
O	-1.604068	2.992099	-1.358302
N	2.428782	0.786223	-0.894764
N	0.413313	1.939768	-1.130690
C	-2.617329	-2.972885	0.368143
C	-1.559538	-2.243525	1.189031
C	-2.489117	-2.687893	-1.127196
C	-4.008883	-2.524399	0.830096
C	-2.470999	-4.484001	0.584474
C	-0.630181	-1.388842	0.609374
C	-1.506802	-2.418805	2.576720
C	0.320359	-0.750507	1.394827
C	-0.559107	-1.768312	3.348031
C	0.376789	-0.924379	2.761430
C	2.064609	-0.240305	-0.112546
C	1.713094	2.014336	-0.877346
C	3.530432	0.629943	-1.831522
C	2.378651	3.198970	-0.639272
C	1.623983	4.370498	-0.670066
C	-0.291776	3.048909	-1.131015
C	0.270258	4.312885	-0.911878
C	-2.206410	1.713178	-1.505764
H	-3.252545	-3.245019	-1.673760
H	-2.632228	-1.630795	-1.363160
H	-1.518907	-2.994100	-1.524362
H	-4.143160	-1.447860	0.696242
H	-4.785350	-3.031332	0.250727
H	-4.185462	-2.753396	1.883505
H	-3.216630	-5.025484	-0.001887
H	-1.485220	-4.837262	0.274899
H	-2.611572	-4.767559	1.628696
H	-0.632521	-1.201926	-0.456806
H	-2.218272	-3.070561	3.068242
H	-0.540842	-1.920546	4.419839
H	1.125025	-0.414208	3.355133
H	3.660596	1.557916	-2.380441
H	3.318105	-0.166597	-2.543604
H	4.457759	0.394106	-1.311570
H	3.438734	3.215238	-0.426964
H	2.101507	5.324228	-0.487247
H	-0.343994	5.202832	-0.929839
H	-2.099698	1.111832	-0.601117
H	-1.794702	1.161400	-2.351967
H	-3.262763	1.902584	-1.684116

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	1.648918
O2	C13	1.377845
O2	C16	1.338391
O3	C23	1.421337
O3	C21	1.333041
N4	C17	1.421539
N4	C16	1.340987
N4	C18	1.454501
N5	C17	1.326339
N5	C21	1.314285
C6	C9	1.533285
C6	C10	1.533520
C6	C8	1.527644
C6	C7	1.524711
C7	C11	1.389313
C7	C12	1.399709
C8	H26	1.092159
C8	H24	1.091762
C8	H25	1.092527
C9	H27	1.093107
C9	H29	1.092378
C9	H28	1.093412
C10	H31	1.091966
C10	H32	1.091130
C10	H30	1.092240
C11	C13	1.388501
C11	H33	1.082443
C12	H34	1.082852
C12	C14	1.384264
C13	C15	1.378775
C14	H35	1.082719
C14	C15	1.390045
C15	H36	1.082873
C17	C19	1.379494
C18	H38	1.089321
C18	H39	1.088992
C18	H37	1.085997
C19	H40	1.081256
C19	C20	1.393897
C20	H41	1.082152
C20	C22	1.376359
C21	C22	1.400549
C22	H42	1.081496
C23	H43	1.091508
C23	H44	1.090881
C23	H45	1.087918

Solvation input


CPCM Dielectric	-0.02405038Eh
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	-1357.41619764	Eh
Nuclear Repulsion	2116.99014837	Eh
Electronic Energy	-3474.40634601	Eh
One Electron Energy	-6061.95425394	Eh
Two Electron Energy	2587.54790793	Eh
Potential Energy	-2709.89537287	Eh
Kinetic Energy	1352.47917523	Eh
Virial Ratio	2.00365035
Dispersion correction	-0.023359650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.99048	20.41271	-0.57777
y	-14.09582	15.87127	1.77545
z	-2.80379	2.38625	-0.41753
μ [Debye]			4.86299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41619764	Eh
Final Single Point Energy	-1357.43955729
CPCM Dielectric	-0.02405038	Eh
Nuclear Repulsion	2116.99014837	Eh
Dispersion correction	-0.023359650	Eh

Report data

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