octhilinone_CONF169_gas

Title:	octhilinone_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380419
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_CONF169_gas
S	-2.993910	-0.209882	0.987169
O	-1.895849	1.018170	-2.395666
N	-2.247705	-0.256851	-0.530830
C	1.882156	-1.384564	0.949590
C	0.376468	-1.301693	0.713398
C	2.672555	-0.199021	0.407311
C	-0.019192	-1.346638	-0.756867
C	4.152720	-0.266224	0.761502
C	-1.521652	-1.424258	-0.992172
C	4.957695	0.913302	0.231148
C	6.432821	0.835771	0.597131
C	-2.378772	0.891126	-1.290598
C	-3.177552	1.846984	-0.523663
C	-3.554150	1.383971	0.675611
H	2.269291	-2.311021	0.511271
H	2.062633	-1.465419	2.025933
H	-0.007251	-0.387137	1.175521
H	-0.106829	-2.132635	1.239118
H	2.245730	0.730322	0.800495
H	2.567961	-0.140187	-0.680271
H	0.430681	-2.227377	-1.227237
H	0.370392	-0.480193	-1.294557
H	4.577423	-1.198345	0.372698
H	4.263474	-0.318813	1.850246
H	-1.943302	-2.305746	-0.502638
H	-1.726331	-1.523465	-2.058799
H	4.852053	0.964760	-0.856578
H	4.532733	1.844456	0.617855
H	6.894387	-0.066219	0.191879
H	6.988137	1.690706	0.210875
H	6.571584	0.815419	1.679395
H	-3.423638	2.821507	-0.914937
H	-4.141781	1.892869	1.424612

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	1.692143
S1	C14	1.717936
O2	C12	1.212654
N3	C12	1.382851
N3	C9	1.450113
C4	H16	1.094360
C4	C6	1.524569
C4	H15	1.095591
C4	C5	1.526352
C5	H17	1.094171
C5	H18	1.095638
C5	C7	1.523235
C6	C8	1.523436
C6	H20	1.094183
C6	H19	1.095651
C7	H21	1.095141
C7	H22	1.091610
C7	C9	1.522754
C8	H24	1.095626
C8	H23	1.095623
C8	C10	1.523332
C9	H25	1.092910
C9	H26	1.090609
C10	C11	1.521825
C10	H27	1.094055
C10	H28	1.094158
C11	H29	1.091265
C11	H31	1.091313
C11	H30	1.090176
C12	C13	1.462841
C13	C14	1.339577
C13	H32	1.078586
C14	H33	1.079486

Total SCF energy

	Value	Units
Total Energy	-958.84575066	Eh
Nuclear Repulsion	990.24472342	Eh
Electronic Energy	-1949.09047407	Eh
One Electron Energy	-3274.80452064	Eh
Two Electron Energy	1325.71404656	Eh
Potential Energy	-1914.38118923	Eh
Kinetic Energy	955.53543857	Eh
Virial Ratio	2.00346435
Dispersion correction	-0.012435381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.20599	-35.52397	-0.31798
y	-3.66909	3.30178	-0.36730
z	4.23548	-2.96378	1.27169
μ [Debye]			3.46023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84575066	Eh
Final Single Point Energy	-958.85818604
Nuclear Repulsion	990.24472342	Eh
Dispersion correction	-0.012435381	Eh

Report data

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