thenylchlor_CONF1_octanol

Title:	thenylchlor_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365788
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
thenylchlor_CONF1_octanol
Cl	4.004051	-0.830993	0.128730
S	-2.561414	-2.157889	-0.024758
O	-1.985324	1.473276	1.070332
O	1.365077	-2.973831	0.589989
N	0.687405	-0.815266	0.471695
C	0.797510	0.485019	-0.102727
C	-0.426995	-1.016197	1.403510
C	1.349525	1.513351	0.670877
C	0.281010	0.729486	-1.380236
C	-1.750665	-0.847548	0.741070
C	1.499317	-1.845116	0.146080
C	1.388242	2.797065	0.137279
C	0.341512	2.029005	-1.877898
C	1.852131	1.283933	2.064561
C	-0.340870	-0.332686	-2.239068
C	-2.438779	0.321308	0.547700
C	0.885500	3.056296	-1.127438
C	2.647961	-1.544912	-0.800809
C	-3.618031	0.155607	-0.236389
C	-3.796992	-1.139389	-0.614007
C	-2.594244	2.677406	0.648365
H	-0.334145	-0.301911	2.222876
H	-0.327109	-2.004541	1.846732
H	1.817395	3.601328	0.722805
H	-0.049334	2.232167	-2.868117
H	2.662456	1.973699	2.298875
H	1.059864	1.464874	2.795103
H	2.219744	0.272832	2.224979
H	-0.162308	-1.345810	-1.889364
H	-1.423369	-0.198799	-2.291469
H	0.036522	-0.266034	-3.260219
H	0.921746	4.060722	-1.530025
H	2.999678	-2.478941	-1.230833
H	2.400785	-0.855442	-1.602662
H	-4.301865	0.947740	-0.505491
H	-4.612731	-1.543079	-1.194798
H	-2.022449	3.488338	1.094943
H	-3.629568	2.754105	0.992148
H	-2.570875	2.792343	-0.438254

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.792402
S2	C10	1.720698
S2	C20	1.706227
O3	C16	1.343799
O3	C21	1.413778
O4	C11	1.220276
N5	C11	1.351228
N5	C6	1.425772
N5	C7	1.466472
C6	C9	1.399488
C6	C8	1.400232
C7	H22	1.090957
C7	C10	1.489756
C7	H23	1.087771
C8	C14	1.499200
C8	C12	1.390736
C9	C13	1.392867
C9	C15	1.500845
C10	C16	1.370079
C11	C18	1.518586
C12	C17	1.385446
C12	H24	1.083444
C13	C17	1.383633
C13	H25	1.083775
C14	H26	1.089636
C14	H27	1.092757
C14	H28	1.087749
C15	H31	1.090695
C15	H30	1.092005
C15	H29	1.086553
C16	C19	1.425794
C17	H32	1.082710
C18	H33	1.086755
C18	H34	1.086017
C19	H35	1.080518
C19	C20	1.360749
C20	H36	1.079682
C21	H37	1.088114
C21	H38	1.093602
C21	H39	1.092931

Solvation input


CPCM Dielectric	-0.02679201Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1684.24088562	Eh
Nuclear Repulsion	2100.15578109	Eh
Electronic Energy	-3784.39666671	Eh
One Electron Energy	-6485.76862479	Eh
Two Electron Energy	2701.37195808	Eh
Potential Energy	-3363.47820308	Eh
Kinetic Energy	1679.23731746	Eh
Virial Ratio	2.00297967
Dispersion correction	-0.026704634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.63119	8.97865	-1.65254
y	15.77396	-13.32068	2.45328
z	-3.07902	1.89455	-1.18446
μ [Debye]			8.09890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.24088562	Eh
Final Single Point Energy	-1684.26759025
CPCM Dielectric	-0.02679201	Eh
Nuclear Repulsion	2100.15578109	Eh
Dispersion correction	-0.026704634	Eh

Report data

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