pyributicarb_CONF111_octanol

Title:	pyributicarb_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434472
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	-2.368851	1.777980	1.185033
O	-1.163644	0.094218	-0.452073
O	1.587729	-3.370120	0.522828
N	-2.241794	-0.874965	1.214999
N	-0.329441	-2.166321	0.847108
C	3.035547	2.654338	-0.723046
C	1.605233	2.366026	-1.167347
C	3.489157	1.731481	0.407274
C	3.129366	4.102792	-0.228428
C	3.981327	2.458146	-1.914043
C	0.827248	1.377950	-0.572955
C	1.034380	3.100291	-2.211115
C	-0.462034	1.138821	-1.021650
C	-0.255413	2.848158	-2.649444
C	-1.023960	1.854404	-2.057517
C	-1.897152	0.291902	0.646132
C	-1.653904	-2.106833	0.822446
C	-3.219436	-0.889619	2.293260
C	-2.458783	-3.180199	0.496767
C	-1.825240	-4.384142	0.196352
C	0.256397	-3.299258	0.531238
C	-0.451297	-4.462973	0.207302
C	2.327155	-2.179737	0.759203
H	4.517335	1.969590	0.685678
H	2.878405	1.845588	1.305044
H	3.469204	0.678231	0.117866
H	4.148021	4.329635	0.094203
H	2.866120	4.821542	-1.005945
H	2.466550	4.275210	0.621669
H	3.746280	3.127376	-2.742855
H	5.013131	2.658789	-1.616896
H	3.938118	1.434476	-2.291089
H	1.207258	0.777817	0.243389
H	1.603999	3.881528	-2.698865
H	-0.670436	3.431328	-3.461347
H	-2.031049	1.646864	-2.394850
H	-3.287037	-1.896062	2.695056
H	-4.203367	-0.583022	1.939558
H	-2.912246	-0.218736	3.093518
H	-3.536013	-3.091647	0.474470
H	-2.415731	-5.254662	-0.057313
H	0.068724	-5.381081	-0.029732
H	3.375260	-2.466276	0.709751
H	2.120731	-1.754125	1.742078
H	2.127490	-1.427392	-0.005494

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	1.649649
O2	C16	1.335353
O2	C13	1.381257
O3	C23	1.421139
O3	C21	1.333243
N4	C16	1.343118
N4	C17	1.420286
N4	C18	1.455557
N5	C17	1.326028
N5	C21	1.313973
C6	C7	1.525230
C6	C9	1.533450
C6	C10	1.533449
C6	C8	1.528087
C7	C11	1.390991
C7	C12	1.398024
C8	H26	1.092470
C8	H25	1.091801
C8	H24	1.091492
C9	H28	1.091070
C9	H27	1.092340
C9	H29	1.091658
C10	H30	1.090892
C10	H31	1.092325
C10	H32	1.091756
C11	H33	1.082120
C11	C13	1.385914
C12	H34	1.082911
C12	C14	1.385377
C13	C15	1.378710
C14	H35	1.082367
C14	C15	1.388737
C15	H36	1.082171
C17	C19	1.380584
C18	H37	1.085789
C18	H39	1.088514
C18	H38	1.089599
C19	C20	1.393235
C19	H40	1.081093
C20	C22	1.376246
C20	H41	1.082049
C21	C22	1.399999
C22	H42	1.081448
C23	H44	1.090779
C23	H43	1.087692
C23	H45	1.091169

Solvation input


CPCM Dielectric	-0.02442008Eh
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	-1357.41576736	Eh
Nuclear Repulsion	2105.65943411	Eh
Electronic Energy	-3463.07520147	Eh
One Electron Energy	-6039.26569488	Eh
Two Electron Energy	2576.19049342	Eh
Potential Energy	-2709.91086004	Eh
Kinetic Energy	1352.49509268	Eh
Virial Ratio	2.00363822
Dispersion correction	-0.023073400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.23451	-22.81665	0.41786
y	10.89702	-12.65446	-1.75744
z	-1.88881	1.64183	-0.24698
μ [Debye]			4.63432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41576736	Eh
Final Single Point Energy	-1357.43884076
CPCM Dielectric	-0.02442008	Eh
Nuclear Repulsion	2105.65943411	Eh
Dispersion correction	-0.023073400	Eh

Report data

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