octhilinone_CONF209_gas

Title:	octhilinone_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380399
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_CONF209_gas
S	-1.211366	0.508349	-1.661962
O	-3.024980	-0.179593	1.562824
N	-2.005119	-0.396590	-0.472152
C	1.045544	-1.046560	0.603347
C	0.443414	-2.219941	-0.165508
C	2.379686	-0.585008	0.034324
C	-0.990103	-2.571235	0.241611
C	2.993607	0.569700	0.814920
C	-2.075537	-1.843171	-0.543509
C	4.297165	1.080851	0.214772
C	4.905515	2.228957	1.007358
C	-2.455014	0.324204	0.618648
C	-2.111978	1.729554	0.397890
C	-1.460613	1.944066	-0.753383
H	1.171081	-1.338148	1.651299
H	0.357588	-0.197982	0.616524
H	1.083904	-3.092940	-0.012449
H	0.486277	-2.017974	-1.242323
H	2.234478	-0.280903	-1.008172
H	3.083175	-1.424513	0.008695
H	-1.136354	-2.388225	1.308605
H	-1.168888	-3.639283	0.090781
H	3.167438	0.258125	1.850464
H	2.272174	1.392579	0.867873
H	-3.059759	-2.135264	-0.175263
H	-2.033523	-2.129390	-1.596946
H	5.015575	0.258017	0.151980
H	4.118319	1.401770	-0.816006
H	4.221071	3.077069	1.063874
H	5.134252	1.926097	2.030356
H	5.831731	2.583509	0.554644
H	-2.369673	2.494900	1.112915
H	-1.105465	2.885723	-1.143771

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	C14	1.717243
S1	N3	1.692515
O2	C12	1.212494
N3	C9	1.450051
N3	C12	1.382676
C4	H15	1.094982
C4	C6	1.522088
C4	H16	1.092493
C4	C5	1.526605
C5	H18	1.096430
C5	C7	1.531053
C5	H17	1.093518
C6	C8	1.523017
C6	H20	1.095592
C6	H19	1.095611
C7	H21	1.092409
C7	H22	1.093362
C7	C9	1.524683
C8	H24	1.095627
C8	C10	1.523390
C8	H23	1.095284
C9	H26	1.092436
C9	H25	1.090695
C10	H28	1.094293
C10	C11	1.521982
C10	H27	1.094126
C11	H30	1.091132
C11	H29	1.091307
C11	H31	1.090199
C12	C13	1.463358
C13	H32	1.078620
C13	C14	1.340045
C14	H33	1.079468

Total SCF energy

	Value	Units
Total Energy	-958.84378007	Eh
Nuclear Repulsion	1037.35524473	Eh
Electronic Energy	-1996.19902481	Eh
One Electron Energy	-3368.93767538	Eh
Two Electron Energy	1372.73865057	Eh
Potential Energy	-1914.37699492	Eh
Kinetic Energy	955.53321484	Eh
Virial Ratio	2.00346463
Dispersion correction	-0.014216759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.93376	-25.15271	0.78105
y	-2.30824	2.55321	0.24498
z	5.04186	-6.13920	-1.09734
μ [Debye]			3.47976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84378007	Eh
Final Single Point Energy	-958.85799683
Nuclear Repulsion	1037.35524473	Eh
Dispersion correction	-0.014216759	Eh

Report data

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