orbencarb_CONF1_octanol

Title:	orbencarb_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367255
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF1_octanol
Cl	-2.690341	-1.870448	-0.547811
S	0.568400	-1.131019	0.371640
O	1.551562	1.164219	1.247545
N	2.889479	0.028482	-0.176152
C	3.972552	0.992966	-0.009745
C	3.127898	-1.083521	-1.083815
C	1.762051	0.203687	0.528739
C	3.858028	2.184192	-0.943011
C	3.794816	-2.274086	-0.418414
C	-0.788270	-0.468902	1.385291
C	-1.736475	0.387507	0.608286
C	-2.649086	-0.153668	-0.296153
C	-1.736649	1.771142	0.767784
C	-3.527033	0.638735	-1.017494
C	-2.607514	2.580199	0.054103
C	-3.503238	2.013924	-0.840238
H	4.006847	1.323282	1.027845
H	4.907243	0.461517	-0.193360
H	2.192076	-1.380526	-1.559980
H	3.756561	-0.707716	-1.892757
H	4.710637	2.850333	-0.804182
H	3.847420	1.873047	-1.988821
H	2.951346	2.757261	-0.748509
H	3.971382	-3.060958	-1.152625
H	4.759230	-2.000208	0.011946
H	3.175149	-2.691195	0.375757
H	-0.362751	0.078498	2.224081
H	-1.285454	-1.347501	1.797208
H	-1.041979	2.217279	1.467463
H	-4.225075	0.187643	-1.710188
H	-2.585030	3.652396	0.197666
H	-4.188006	2.635814	-1.401661

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	C12	1.735617
S2	C7	1.797477
S2	C10	1.818362
O3	C7	1.218035
N4	C7	1.341142
N4	C5	1.459783
N4	C6	1.455076
C5	H17	1.089439
C5	H18	1.090779
C5	C8	1.517604
C6	C9	1.518217
C6	H20	1.091253
C6	H19	1.091196
C8	H23	1.090097
C8	H21	1.090853
C8	H22	1.091166
C9	H25	1.091015
C9	H26	1.090264
C9	H24	1.090600
C10	C11	1.495415
C10	H27	1.088247
C10	H28	1.090323
C11	C12	1.394180
C11	C13	1.392798
C12	C14	1.385289
C13	H29	1.082199
C13	C15	1.386477
C14	C16	1.386770
C14	H30	1.081930
C15	H31	1.081999
C15	C16	1.386663
C16	H32	1.082058

Solvation input


CPCM Dielectric	-0.01842811Eh
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	-1455.39994259	Eh
Nuclear Repulsion	1344.80589640	Eh
Electronic Energy	-2800.20583899	Eh
One Electron Energy	-4669.02836346	Eh
Two Electron Energy	1868.82252446	Eh
Potential Energy	-2906.73672919	Eh
Kinetic Energy	1451.33678660	Eh
Virial Ratio	2.00279960
Dispersion correction	-0.013940993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.03883	-25.12482	0.91400
y	8.72460	-8.66775	0.05685
z	-2.83102	2.03853	-0.79250
μ [Debye]			3.07828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39994259	Eh
Final Single Point Energy	-1455.41388358
CPCM Dielectric	-0.01842811	Eh
Nuclear Repulsion	1344.8058964	Eh
Dispersion correction	-0.013940993	Eh

Report data

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