pyributicarb_CONF122_octanol

Title:	pyributicarb_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434469
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_CONF122_octanol
S	-2.492612	1.199804	-1.011749
O	-0.447332	0.009115	0.156925
O	0.664390	-4.378765	0.312390
N	-2.406769	-0.933955	0.565407
N	-0.855620	-2.680177	0.478688
C	2.420222	3.950583	-0.325319
C	1.868150	2.645272	-0.888624
C	1.261491	4.916680	-0.049744
C	3.390219	4.630885	-1.289712
C	3.164592	3.658073	0.983135
C	0.939338	1.915732	-0.141418
C	2.246698	2.136045	-2.127936
C	0.422264	0.735412	-0.633137
C	1.722335	0.939836	-2.605960
C	0.801776	0.223484	-1.862772
C	-1.760564	0.046908	-0.086240
C	-1.717678	-1.992244	1.214779
C	-3.862126	-0.930536	0.606859
C	-2.004539	-2.292362	2.531679
C	-1.350870	-3.386640	3.093934
C	-0.224275	-3.691870	1.030282
C	-0.444072	-4.105925	2.349342
C	0.974509	-3.914613	-0.993848
H	1.641490	5.860562	0.347208
H	0.704903	5.140375	-0.962010
H	0.554765	4.519458	0.680326
H	2.916843	4.885956	-2.239842
H	3.752894	5.561381	-0.849265
H	4.264577	4.013180	-1.503407
H	3.567678	4.580480	1.407033
H	2.513566	3.210961	1.736207
H	4.000908	2.975397	0.819953
H	0.609499	2.265331	0.829598
H	2.961575	2.663940	-2.743435
H	2.037474	0.565222	-3.571347
H	0.386693	-0.708853	-2.225276
H	-4.203737	-1.846488	1.079454
H	-4.270706	-0.889555	-0.401224
H	-4.240705	-0.078054	1.170143
H	-2.704451	-1.699992	3.104593
H	-1.547158	-3.662233	4.121729
H	0.085800	-4.954998	2.758991
H	1.724060	-4.600418	-1.382408
H	1.391197	-2.905780	-0.976079
H	0.105095	-3.927301	-1.652882

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	1.649736
O2	C16	1.336090
O2	C13	1.381268
O3	C23	1.420517
O3	C21	1.333011
N4	C18	1.455951
N4	C16	1.343249
N4	C17	1.420037
N5	C21	1.313916
N5	C17	1.325981
C6	C10	1.533526
C6	C8	1.533604
C6	C9	1.527665
C6	C7	1.525101
C7	C11	1.397583
C7	C12	1.392302
C8	H24	1.092192
C8	H25	1.091815
C8	H26	1.090985
C9	H28	1.091490
C9	H29	1.091662
C9	H27	1.091739
C10	H31	1.091266
C10	H30	1.092247
C10	H32	1.091833
C11	C13	1.379242
C11	H33	1.083460
C12	H34	1.081000
C12	C14	1.390820
C13	C15	1.384956
C14	H35	1.082414
C14	C15	1.383083
C15	H36	1.083031
C17	C19	1.380792
C18	H39	1.089650
C18	H38	1.088507
C18	H37	1.085823
C19	H40	1.081207
C19	C20	1.393147
C20	C22	1.376252
C20	H41	1.082055
C21	C22	1.399883
C22	H42	1.081435
C23	H43	1.087720
C23	H44	1.091645
C23	H45	1.091040

Solvation input


CPCM Dielectric	-0.02408303Eh
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	-1357.41629189	Eh
Nuclear Repulsion	2076.55963696	Eh
Electronic Energy	-3433.97592885	Eh
One Electron Energy	-5981.23276746	Eh
Two Electron Energy	2547.25683862	Eh
Potential Energy	-2709.90909523	Eh
Kinetic Energy	1352.49280334	Eh
Virial Ratio	2.00364031
Dispersion correction	-0.022029330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.02350	-15.60082	0.42268
y	19.24386	-20.36087	-1.11700
z	-0.31411	1.64726	1.33315
μ [Debye]			4.54949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41629189	Eh
Final Single Point Energy	-1357.43832122
CPCM Dielectric	-0.02408303	Eh
Nuclear Repulsion	2076.55963696	Eh
Dispersion correction	-0.022029330	Eh

Report data

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