octhilinone_CONF380_gas

Title:	octhilinone_CONF380_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380355
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_CONF380_gas
S	-0.659003	1.157164	-1.172282
O	-3.095658	-0.804964	0.927560
N	-1.587428	-0.170475	-0.681641
C	0.942464	-1.244862	1.052299
C	0.348007	-2.405908	0.253725
C	2.246924	-0.693681	0.489256
C	-0.076870	-2.104133	-1.185325
C	2.772643	0.485721	1.298287
C	-1.445391	-1.450497	-1.341176
C	4.112154	1.035883	0.816506
C	4.073417	1.621094	-0.589505
C	-2.384098	0.041762	0.432841
C	-2.186225	1.426533	0.863537
C	-1.309558	2.100506	0.108494
H	1.122175	-1.596473	2.072825
H	0.221115	-0.431225	1.152254
H	-0.510189	-2.810632	0.797883
H	1.089991	-3.209620	0.226408
H	2.101544	-0.382551	-0.548586
H	3.001435	-1.488553	0.465991
H	-0.128503	-3.043358	-1.743218
H	0.685708	-1.510053	-1.697724
H	2.867799	0.185633	2.346715
H	2.025294	1.287443	1.282772
H	-2.217529	-2.086599	-0.907956
H	-1.684883	-1.335587	-2.402046
H	4.446415	1.808493	1.513957
H	4.867390	0.245101	0.862359
H	3.315655	2.403377	-0.669570
H	5.032120	2.064515	-0.859689
H	3.843893	0.865724	-1.341504
H	-2.708128	1.832054	1.715936
H	-0.995685	3.127383	0.219333

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	1.718576
S1	N3	1.692728
O2	C12	1.211614
N3	C12	1.386289
N3	C9	1.446934
C4	H15	1.094258
C4	C6	1.523953
C4	H16	1.091943
C4	C5	1.529421
C5	H17	1.093805
C5	C7	1.530508
C5	H18	1.094184
C6	C8	1.523778
C6	H20	1.096198
C6	H19	1.093185
C7	H22	1.094079
C7	H21	1.093643
C7	C9	1.524592
C8	C10	1.526133
C8	H24	1.096143
C8	H23	1.094673
C9	H25	1.090185
C9	H26	1.093621
C10	C11	1.523430
C10	H27	1.093204
C10	H28	1.094450
C11	H31	1.090306
C11	H30	1.090290
C11	H29	1.092053
C12	C13	1.463640
C13	H32	1.078617
C13	C14	1.338983
C14	H33	1.079480

Total SCF energy

	Value	Units
Total Energy	-958.84222143	Eh
Nuclear Repulsion	1063.88567486	Eh
Electronic Energy	-2022.72789629	Eh
One Electron Energy	-3421.98572652	Eh
Two Electron Energy	1399.25783023	Eh
Potential Energy	-1914.37239067	Eh
Kinetic Energy	955.53016925	Eh
Virial Ratio	2.00346619
Dispersion correction	-0.015597418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.13146	-22.15346	0.97800
y	-4.15835	4.83696	0.67861
z	2.65808	-3.27359	-0.61552
μ [Debye]			3.40625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84222143	Eh
Final Single Point Energy	-958.85781885
Nuclear Repulsion	1063.88567486	Eh
Dispersion correction	-0.015597418	Eh

Report data

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