octhilinone_CONF284_octanol

Title:	octhilinone_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380211
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_CONF284_octanol
S	-2.034655	1.712756	-0.144899
O	-3.104581	-1.883168	-0.488642
N	-2.055592	0.136239	-0.769140
C	2.039174	-1.185698	0.403915
C	0.585496	-1.140991	-0.062516
C	2.555694	0.139499	0.955761
C	0.351282	-0.233899	-1.263324
C	3.922082	0.037076	1.631241
C	-1.083433	-0.256873	-1.773612
C	5.065770	-0.428899	0.732435
C	5.322509	0.479550	-0.461434
C	-2.965751	-0.706190	-0.180087
C	-3.698139	0.041158	0.833430
C	-3.296299	1.315984	0.944625
H	2.671262	-1.524183	-0.423352
H	2.127980	-1.949386	1.183468
H	-0.044105	-0.822113	0.774358
H	0.260974	-2.154381	-0.318055
H	1.837351	0.518924	1.690415
H	2.592717	0.892835	0.163926
H	0.990379	-0.547662	-2.093831
H	0.642034	0.795319	-1.034131
H	3.843619	-0.644503	2.484533
H	4.181088	1.015180	2.049735
H	-1.361615	-1.261853	-2.090055
H	-1.188761	0.393033	-2.645048
H	5.975371	-0.487816	1.337027
H	4.878131	-1.447851	0.382018
H	6.199377	0.152959	-1.022733
H	4.482230	0.492161	-1.157739
H	5.501911	1.509599	-0.145143
H	-4.478350	-0.409622	1.427367
H	-3.673547	2.071714	1.617902

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	1.713545
S1	N3	1.695736
O2	C12	1.224646
N3	C12	1.372975
N3	C9	1.452100
C4	C6	1.525606
C4	H16	1.094901
C4	H15	1.094750
C4	C5	1.527330
C5	C7	1.523027
C5	H17	1.094732
C5	H18	1.094337
C6	H20	1.093567
C6	H19	1.095307
C6	C8	1.527671
C7	H21	1.093908
C7	H22	1.093781
C7	C9	1.522934
C8	H23	1.094903
C8	C10	1.527418
C8	H24	1.094947
C9	H25	1.089728
C9	H26	1.092187
C10	H28	1.093738
C10	H27	1.093790
C10	C11	1.522011
C11	H31	1.092349
C11	H29	1.091153
C11	H30	1.091361
C12	C13	1.456756
C13	C14	1.341276
C13	H32	1.079209
C14	H33	1.080160

Solvation input


CPCM Dielectric	-0.02065177Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86341847	Eh
Nuclear Repulsion	1010.29191176	Eh
Electronic Energy	-1969.15533023	Eh
One Electron Energy	-3314.97415992	Eh
Two Electron Energy	1345.81882969	Eh
Potential Energy	-1914.37123698	Eh
Kinetic Energy	955.50781852	Eh
Virial Ratio	2.00351185
Dispersion correction	-0.013550709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.44047	-32.73508	0.70539
y	-3.27055	5.20316	1.93261
z	2.02972	-1.69980	0.32992
μ [Debye]			5.29610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86341847	Eh
Final Single Point Energy	-958.87696918
CPCM Dielectric	-0.02065177	Eh
Nuclear Repulsion	1010.29191176	Eh
Dispersion correction	-0.013550709	Eh

Report data

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