octhilinone_CONF61_gas

Title:	octhilinone_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380301
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_CONF61_gas
S	-2.125080	0.443773	0.968682
O	-0.938144	0.125467	-2.592665
N	-1.810032	-0.307756	-0.514706
C	1.153096	-1.220843	0.486256
C	0.474425	-2.385211	-0.229243
C	2.632905	-1.105292	0.141721
C	-0.999596	-2.591533	0.125181
C	3.339229	0.058564	0.831538
C	-1.986806	-1.736271	-0.662203
C	2.862654	1.436303	0.383720
C	3.637060	2.566250	1.047140
C	-1.252013	0.508415	-1.486486
C	-1.122474	1.850879	-0.918538
C	-1.539495	1.935577	0.351574
H	1.042385	-1.347711	1.569103
H	0.652602	-0.283593	0.242535
H	1.019333	-3.301062	0.018743
H	0.575552	-2.260332	-1.311840
H	2.744453	-1.004843	-0.943254
H	3.136158	-2.039343	0.411279
H	-1.148257	-2.448113	1.200749
H	-1.278492	-3.630268	-0.072637
H	4.415088	-0.017955	0.645089
H	3.216991	-0.032681	1.916722
H	-3.011743	-1.997425	-0.384974
H	-1.886761	-1.935377	-1.729412
H	2.958135	1.513445	-0.703812
H	1.797272	1.555131	0.598066
H	3.533710	2.532495	2.133172
H	4.702568	2.504137	0.819515
H	3.287182	3.543716	0.713850
H	-0.718096	2.670244	-1.491657
H	-1.546638	2.809558	0.985170

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	1.692481
S1	C14	1.717327
O2	C12	1.211938
N3	C12	1.386318
N3	C9	1.446948
C4	H16	1.090106
C4	H15	1.095860
C4	C6	1.523775
C4	C5	1.525872
C5	C7	1.530008
C5	H18	1.094458
C5	H17	1.094169
C6	C8	1.526205
C6	H19	1.095310
C6	H20	1.094704
C7	H21	1.095224
C7	H22	1.093565
C7	C9	1.525133
C8	C10	1.525067
C8	H24	1.095852
C8	H23	1.094573
C9	H26	1.090223
C9	H25	1.093414
C10	H27	1.094437
C10	H28	1.093208
C10	C11	1.522042
C11	H31	1.090384
C11	H30	1.091320
C11	H29	1.091461
C12	C13	1.463405
C13	C14	1.339502
C13	H32	1.078585
C14	H33	1.079508

Total SCF energy

	Value	Units
Total Energy	-958.84377077	Eh
Nuclear Repulsion	1059.04453609	Eh
Electronic Energy	-2017.88830686	Eh
One Electron Energy	-3412.42534697	Eh
Two Electron Energy	1394.53704011	Eh
Potential Energy	-1914.37698918	Eh
Kinetic Energy	955.53321841	Eh
Virial Ratio	2.00346461
Dispersion correction	-0.015293437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.93868	-22.24609	-0.30741
y	-3.03038	3.13593	0.10555
z	5.27493	-4.00051	1.27443
μ [Debye]			3.34303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84377077	Eh
Final Single Point Energy	-958.85906421
Nuclear Repulsion	1059.04453609	Eh
Dispersion correction	-0.015293437	Eh

Report data

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