octhilinone_CONF550_octanol

Title:	octhilinone_CONF550_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380153
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF550_octanol
S	-1.953041	0.312624	1.274063
O	-1.703031	0.300185	-2.477937
N	-1.869304	-0.332943	-0.287958
C	1.220089	-1.053281	0.082201
C	0.541791	-2.404425	-0.132138
C	2.597873	-1.195441	0.723431
C	-0.673838	-2.407635	-1.054546
C	3.179592	0.114350	1.245987
C	-1.949350	-1.768395	-0.520082
C	3.353488	1.200125	0.190693
C	4.002925	2.456893	0.751094
C	-1.732767	0.593993	-1.288035
C	-1.655593	1.917723	-0.687697
C	-1.759809	1.896218	0.650265
H	0.605098	-0.413866	0.720738
H	1.305103	-0.533943	-0.877601
H	0.272331	-2.836744	0.838087
H	1.277198	-3.090679	-0.565637
H	3.289640	-1.645546	0.002813
H	2.531806	-1.902423	1.557444
H	-0.939976	-3.445550	-1.273415
H	-0.412603	-1.959191	-2.015134
H	4.150334	-0.088986	1.710191
H	2.537869	0.495780	2.048454
H	-2.235289	-2.241902	0.420701
H	-2.769548	-1.950648	-1.217344
H	3.957065	0.812023	-0.636299
H	2.382617	1.461905	-0.239295
H	4.998593	2.248630	1.148529
H	4.109772	3.229453	-0.012087
H	3.408917	2.880684	1.563854
H	-1.537512	2.812668	-1.280019
H	-1.742532	2.736551	1.329236

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	N3	1.692241
S1	C14	1.712960
O2	C12	1.225999
N3	C12	1.370404
N3	C9	1.456301
C4	H15	1.093067
C4	C6	1.526327
C4	H16	1.094605
C4	C5	1.526964
C5	H17	1.095831
C5	C7	1.525975
C5	H18	1.095303
C6	C8	1.525455
C6	H20	1.095338
C6	H19	1.095640
C7	C9	1.523552
C7	H22	1.091822
C7	H21	1.093618
C8	H24	1.096016
C8	H23	1.095067
C8	C10	1.524071
C9	H25	1.091349
C9	H26	1.091840
C10	C11	1.521606
C10	H27	1.094917
C10	H28	1.093622
C11	H29	1.092100
C11	H31	1.092256
C11	H30	1.091197
C12	C13	1.455549
C13	C14	1.342187
C13	H32	1.079683
C14	H33	1.080490

Solvation input


CPCM Dielectric	-0.02045091Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-958.86135570	Eh
Nuclear Repulsion	1045.76579904	Eh
Electronic Energy	-2004.62715474	Eh
One Electron Energy	-3386.05906347	Eh
Two Electron Energy	1381.43190873	Eh
Potential Energy	-1914.36763769	Eh
Kinetic Energy	955.50628199	Eh
Virial Ratio	2.00351130
Dispersion correction	-0.014531103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07718	-24.11129	-0.03411
y	-3.13394	3.12854	-0.00540
z	2.95290	-0.91352	2.03939
μ [Debye]			5.18445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8613557	Eh
Final Single Point Energy	-958.8758868
CPCM Dielectric	-0.02045091	Eh
Nuclear Repulsion	1045.76579904	Eh
Dispersion correction	-0.014531103	Eh

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