pyributicarb_CONF55_octanol

Title:	pyributicarb_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378944
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_CONF55_octanol
S	2.513966	-1.223086	0.502271
O	0.169876	-0.005337	0.438592
O	0.523517	5.555988	-0.047945
N	1.825742	1.156057	-0.452724
N	1.108575	3.352674	-0.257977
C	-2.206999	-4.198531	-0.428076
C	-1.628664	-3.191610	0.561384
C	-1.084735	-4.738615	-1.322292
C	-3.258501	-3.498120	-1.297712
C	-2.872680	-5.380088	0.274432
C	-0.947627	-2.072024	0.078793
C	-1.755172	-3.326211	1.941854
C	-0.424504	-1.141460	0.953784
C	-1.226869	-2.377803	2.810149
C	-0.551374	-1.271257	2.325130
C	1.473659	0.006404	0.143166
C	0.879313	2.160989	-0.791911
C	3.229561	1.433289	-0.715666
C	-0.158123	1.903324	-1.665798
C	-1.012484	2.960413	-1.966790
C	0.303090	4.347045	-0.563979
C	-0.796007	4.204129	-1.416741
C	1.651280	5.735020	0.796233
H	-1.482977	-5.464334	-2.034853
H	-0.600289	-3.950219	-1.900203
H	-0.313848	-5.240043	-0.733814
H	-3.690581	-4.200295	-2.014357
H	-4.073878	-3.100057	-0.690512
H	-2.833776	-2.670125	-1.867809
H	-3.264016	-6.076433	-0.469271
H	-2.172089	-5.935553	0.901076
H	-3.712638	-5.070549	0.899188
H	-0.823767	-1.915024	-0.986110
H	-2.274485	-4.174823	2.364760
H	-1.343337	-2.507274	3.878455
H	-0.136490	-0.526942	2.992479
H	3.658600	0.653467	-1.342122
H	3.801993	1.492762	0.209096
H	3.309461	2.381708	-1.238144
H	-0.295345	0.928259	-2.110631
H	-1.840874	2.806087	-2.645584
H	-1.437764	5.045748	-1.638822
H	1.579595	5.136680	1.706028
H	1.656717	6.788965	1.064457
H	2.585936	5.493766	0.287460

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	1.650103
O2	C16	1.336886
O2	C13	1.381841
O3	C23	1.420049
O3	C21	1.332825
N4	C16	1.341920
N4	C18	1.454890
N4	C17	1.421501
N5	C17	1.325805
N5	C21	1.315757
C6	C7	1.525579
C6	C10	1.527326
C6	C9	1.533786
C6	C8	1.533228
C7	C11	1.396488
C7	C12	1.392774
C8	H25	1.090980
C8	H24	1.092249
C8	H26	1.091789
C9	H27	1.092393
C9	H29	1.091319
C9	H28	1.091781
C10	H32	1.091634
C10	H31	1.091811
C10	H30	1.091391
C11	H33	1.083517
C11	C13	1.380296
C12	H34	1.081054
C12	C14	1.390150
C13	C15	1.383305
C14	H35	1.082407
C14	C15	1.384190
C15	H36	1.082353
C17	C19	1.380704
C18	H38	1.089220
C18	H37	1.088413
C18	H39	1.085756
C19	H40	1.080490
C19	C20	1.392108
C20	C22	1.377042
C20	H41	1.082039
C21	C22	1.398443
C22	H42	1.081432
C23	H44	1.087554
C23	H43	1.091273
C23	H45	1.091162

Solvation input


CPCM Dielectric	-0.02355222Eh
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	-1357.41791405	Eh
Nuclear Repulsion	2049.71723430	Eh
Electronic Energy	-3407.13514835	Eh
One Electron Energy	-5927.14514950	Eh
Two Electron Energy	2520.01000115	Eh
Potential Energy	-2709.90714222	Eh
Kinetic Energy	1352.48922818	Eh
Virial Ratio	2.00364416
Dispersion correction	-0.021416158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.54193	11.38431	-1.15762
y	-18.15948	19.22387	1.06438
z	-5.27334	4.28759	-0.98575
μ [Debye]			4.71756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41791405	Eh
Final Single Point Energy	-1357.4393302
CPCM Dielectric	-0.02355222	Eh
Nuclear Repulsion	2049.7172343	Eh
Dispersion correction	-0.021416158	Eh

Report data

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