tri-allate_CONF5_octanol

Title:	tri-allate_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365687
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_CONF5_octanol
Cl	-1.430466	-1.713072	0.377809
Cl	-4.287423	-1.067033	-0.693902
Cl	-3.894572	1.735344	-0.178821
S	0.327648	1.157206	-0.235963
O	1.389785	-0.228885	1.743300
N	2.767315	0.080308	-0.029421
C	3.003765	0.612975	-1.376762
C	3.886824	-0.638862	0.609706
C	3.255263	-0.502797	-2.381417
C	4.106585	1.662424	-1.381682
C	3.587843	-2.111561	0.860600
C	4.421114	0.074248	1.845378
C	1.611077	0.212358	0.633332
C	-1.070072	0.922212	0.893474
C	-2.021704	-0.097290	0.372767
C	-3.242402	0.149776	-0.102891
H	2.094510	1.117685	-1.701851
H	4.686458	-0.611180	-0.130325
H	4.183987	-1.041906	-2.187640
H	2.434492	-1.220521	-2.383905
H	3.330864	-0.080193	-3.384007
H	4.191985	2.096114	-2.378619
H	5.082211	1.246032	-1.125977
H	3.884853	2.472061	-0.685810
H	2.872331	-2.267798	1.665254
H	3.204055	-2.595355	-0.038620
H	4.511493	-2.622204	1.137526
H	4.642103	1.120641	1.630983
H	5.352314	-0.400056	2.159067
H	3.732021	0.035327	2.686816
H	-1.549475	1.890504	1.016749
H	-0.685209	0.623274	1.868950

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	1.720564
Cl2	C16	1.709382
Cl3	C16	1.716134
S4	C13	1.815379
S4	C14	1.812311
O5	C13	1.214782
N6	C13	1.339240
N6	C7	1.467982
N6	C8	1.476140
C7	H17	1.089569
C7	C10	1.522360
C7	C9	1.522344
C8	C11	1.523542
C8	H18	1.089875
C8	C12	1.523442
C9	H21	1.090640
C9	H19	1.091199
C9	H20	1.090321
C10	H24	1.090374
C10	H22	1.090534
C10	H23	1.091152
C11	H26	1.090847
C11	H27	1.091134
C11	H25	1.088042
C12	H28	1.090752
C12	H30	1.088293
C12	H29	1.091100
C14	H32	1.090430
C14	H31	1.087480
C14	C15	1.488665
C15	C16	1.333190

Solvation input


CPCM Dielectric	-0.01501993Eh
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	-2299.58102771	Eh
Nuclear Repulsion	1683.99173373	Eh
Electronic Energy	-3983.57276144	Eh
One Electron Energy	-6515.27275032	Eh
Two Electron Energy	2531.69998888	Eh
Potential Energy	-4594.12756758	Eh
Kinetic Energy	2294.54653987	Eh
Virial Ratio	2.00219411
Dispersion correction	-0.016452420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.90954	-60.26061	1.64893
y	1.11815	-0.54223	0.57592
z	-1.04639	0.08527	-0.96112
μ [Debye]			5.06731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.58102771	Eh
Final Single Point Energy	-2299.59748013
CPCM Dielectric	-0.01501993	Eh
Nuclear Repulsion	1683.99173373	Eh
Dispersion correction	-0.016452420	Eh

Report data

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