tri-allate_CONF1_octanol

Title:	tri-allate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365701
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16Cl3NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tri-allate_CONF1_octanol
Cl	-3.602820	1.750267	-0.131123
Cl	-3.853226	-1.274021	-0.897786
Cl	-1.303564	-1.806150	0.339745
S	0.189731	1.463386	-0.053164
O	1.216314	-0.120252	1.792147
N	2.533701	0.171963	-0.026098
C	2.768341	0.770240	-1.346308
C	3.574048	-0.741967	0.485287
C	2.781656	-0.286515	-2.442231
C	4.022854	1.633851	-1.355380
C	3.087290	-2.179185	0.625186
C	4.263182	-0.223016	1.740843
C	1.423087	0.365920	0.697930
C	-1.216327	1.179780	1.064309
C	-2.386929	0.620084	0.322711
C	-2.517296	-0.659126	-0.029669
H	1.934651	1.437090	-1.564573
H	4.332650	-0.753661	-0.296819
H	3.618406	-0.979758	-2.342163
H	1.855688	-0.862536	-2.444955
H	2.876247	0.196622	-3.415358
H	4.115336	2.127783	-2.323138
H	4.933463	1.052707	-1.203114
H	3.976574	2.408003	-0.588991
H	3.947622	-2.835219	0.767243
H	2.420886	-2.322448	1.473582
H	2.570336	-2.509106	-0.276982
H	5.141327	-0.837249	1.947664
H	3.622800	-0.257813	2.620183
H	4.607034	0.803332	1.605987
H	-1.484788	2.125426	1.530533
H	-0.885771	0.509238	1.858262

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.720950
Cl2	C16	1.707756
Cl3	C16	1.710344
S4	C13	1.813764
S4	C14	1.818290
O5	C13	1.215084
N6	C7	1.468314
N6	C13	1.339888
N6	C8	1.476179
C7	C10	1.523059
C7	C9	1.522483
C7	H17	1.089664
C8	C11	1.523844
C8	H18	1.089635
C8	C12	1.523364
C9	H19	1.091215
C9	H21	1.090571
C9	H20	1.090516
C10	H23	1.090927
C10	H22	1.090448
C10	H24	1.090323
C11	H25	1.091207
C11	H26	1.088299
C11	H27	1.090870
C12	H29	1.088365
C12	H30	1.090784
C12	H28	1.091419
C14	C15	1.494502
C14	H32	1.090530
C14	H31	1.087972
C15	C16	1.333246

Solvation input


CPCM Dielectric	-0.01435103Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.57891457	Eh
Nuclear Repulsion	1714.21169666	Eh
Electronic Energy	-4013.79061123	Eh
One Electron Energy	-6575.64377758	Eh
Two Electron Energy	2561.85316635	Eh
Potential Energy	-4594.11981911	Eh
Kinetic Energy	2294.54090454	Eh
Virial Ratio	2.00219565
Dispersion correction	-0.017219607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.84901	-55.19769	1.65132
y	0.89589	-0.65047	0.24542
z	-1.41489	0.48367	-0.93122
μ [Debye]			4.85893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.57891457	Eh
Final Single Point Energy	-2299.59613418
CPCM Dielectric	-0.01435103	Eh
Nuclear Repulsion	1714.21169666	Eh
Dispersion correction	-0.017219607	Eh

Report data

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