octhilinone_CONF143_gas

Title:	octhilinone_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380427
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_CONF143_gas
S	-2.774703	-0.442662	-1.427674
O	-1.763891	1.334805	1.737852
N	-2.052639	-0.237142	0.090565
C	1.541462	-0.066278	0.900032
C	0.912546	-0.657402	-0.356752
C	2.594949	1.001750	0.613349
C	-0.101047	-1.763400	-0.085650
C	3.817239	0.535033	-0.173903
C	-1.329953	-1.329415	0.706028
C	4.615686	-0.572082	0.504216
C	5.885886	-0.927354	-0.254958
C	-2.217835	1.013868	0.659754
C	-3.012139	1.823327	-0.264765
C	-3.359977	1.171341	-1.381329
H	1.976869	-0.871889	1.500835
H	0.767608	0.387948	1.522845
H	1.691131	-1.074627	-1.001023
H	0.442855	0.140777	-0.940938
H	2.930354	1.422925	1.565884
H	2.119235	1.827425	0.075160
H	0.377515	-2.573788	0.472738
H	-0.417396	-2.206404	-1.035508
H	4.474175	1.396005	-0.333709
H	3.522993	0.206150	-1.175860
H	-1.056789	-0.979889	1.700787
H	-2.005252	-2.178370	0.844023
H	4.870083	-0.261960	1.522693
H	3.998297	-1.468589	0.609983
H	6.445364	-1.719180	0.243694
H	5.659119	-1.271550	-1.265551
H	6.546887	-0.063837	-0.345798
H	-3.275527	2.844268	-0.037473
H	-3.939684	1.547790	-2.210392

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	1.693713
S1	C14	1.717469
O2	C12	1.212997
N3	C9	1.447111
N3	C12	1.384302
C4	C5	1.524621
C4	C6	1.527320
C4	H15	1.095241
C4	H16	1.092276
C5	H17	1.093324
C5	H18	1.094976
C5	C7	1.524499
C6	C8	1.526952
C6	H19	1.094170
C6	H20	1.094390
C7	H21	1.094325
C7	H22	1.094787
C7	C9	1.524896
C8	H23	1.094703
C8	H24	1.094834
C8	C10	1.524161
C9	H25	1.089189
C9	H26	1.093525
C10	H28	1.093655
C10	H27	1.094618
C10	C11	1.521832
C11	H29	1.090256
C11	H30	1.091418
C11	H31	1.091254
C12	C13	1.463174
C13	H32	1.078590
C13	C14	1.338952
C14	H33	1.079407

Total SCF energy

	Value	Units
Total Energy	-958.84496948	Eh
Nuclear Repulsion	1018.55553135	Eh
Electronic Energy	-1977.40050082	Eh
One Electron Energy	-3331.50453845	Eh
Two Electron Energy	1354.10403763	Eh
Potential Energy	-1914.37946262	Eh
Kinetic Energy	955.53449314	Eh
Virial Ratio	2.00346453
Dispersion correction	-0.013830081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.85334	-33.20640	-0.35306
y	-4.70155	4.16348	-0.53808
z	2.05579	-3.21485	-1.15906
μ [Debye]			3.36978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84496948	Eh
Final Single Point Energy	-958.85879956
Nuclear Repulsion	1018.55553135	Eh
Dispersion correction	-0.013830081	Eh

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