octhilinone_CONF408_gas

Title:	octhilinone_CONF408_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380347
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_CONF408_gas
S	-2.277855	1.742980	-0.279580
O	-3.094677	-1.928087	-0.388769
N	-2.172381	0.127756	-0.772428
C	2.147784	-0.591543	0.241530
C	0.868331	0.040918	-0.292367
C	2.974717	0.365747	1.090366
C	0.054203	-0.920160	-1.147350
C	4.201657	-0.272760	1.737322
C	-1.201469	-0.311315	-1.755928
C	5.209078	-0.884109	0.765578
C	5.772918	0.106676	-0.243853
C	-3.053493	-0.739145	-0.152959
C	-3.870636	0.041024	0.775864
C	-3.556732	1.343261	0.795676
H	2.744407	-0.956060	-0.601020
H	1.893115	-1.477002	0.834350
H	1.122476	0.931899	-0.878652
H	0.265626	0.394376	0.549625
H	2.340795	0.777005	1.882057
H	3.275988	1.223995	0.481220
H	-0.228835	-1.799289	-0.563870
H	0.671851	-1.288191	-1.972817
H	3.871376	-1.046787	2.437122
H	4.711255	0.482276	2.344131
H	-1.699443	-1.043992	-2.392229
H	-0.947638	0.541136	-2.390687
H	6.031247	-1.311013	1.345753
H	4.756897	-1.727278	0.236288
H	6.548678	-0.352988	-0.856625
H	5.005175	0.480076	-0.922894
H	6.216870	0.970425	0.254727
H	-4.642911	-0.417760	1.372961
H	-4.007163	2.122033	1.392220

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	1.692032
S1	C14	1.717986
O2	C12	1.212801
N3	C9	1.450078
N3	C12	1.382613
C4	H15	1.094862
C4	H16	1.095595
C4	C6	1.523399
C4	C5	1.523828
C5	H17	1.096434
C5	H18	1.094137
C5	C7	1.522324
C6	C8	1.526966
C6	H20	1.094720
C6	H19	1.094424
C7	H21	1.092441
C7	H22	1.094683
C7	C9	1.522423
C8	H24	1.094526
C8	C10	1.527394
C8	H23	1.094497
C9	H25	1.090721
C9	H26	1.092713
C10	H27	1.093075
C10	H28	1.093412
C10	C11	1.522669
C11	H31	1.091667
C11	H30	1.090850
C11	H29	1.090222
C12	C13	1.462566
C13	C14	1.339683
C13	H32	1.078618
C14	H33	1.079462

Total SCF energy

	Value	Units
Total Energy	-958.84494887	Eh
Nuclear Repulsion	994.44581983	Eh
Electronic Energy	-1953.29076870	Eh
One Electron Energy	-3283.15449864	Eh
Two Electron Energy	1329.86372994	Eh
Potential Energy	-1914.38029195	Eh
Kinetic Energy	955.53534307	Eh
Virial Ratio	2.00346361
Dispersion correction	-0.012904231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.59919	-35.21557	0.38361
y	-3.47779	4.78228	1.30450
z	2.52930	-2.35733	0.17197
μ [Debye]			3.48369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84494887	Eh
Final Single Point Energy	-958.85785311
Nuclear Repulsion	994.44581983	Eh
Dispersion correction	-0.012904231	Eh

Report data

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