orbencarb_CONF11_octanol

Title:	orbencarb_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367251
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_CONF11_octanol
Cl	-2.454500	-1.944033	0.422946
S	0.608939	-1.163326	-0.875175
O	1.524319	1.282884	-1.261563
N	2.978610	-0.131517	-0.261068
C	3.984889	0.923361	-0.167784
C	3.241112	-1.406018	0.393416
C	1.793816	0.184551	-0.810317
C	3.779942	1.886045	0.990506
C	2.786051	-1.469185	1.841659
C	-0.827823	-0.290688	-1.567009
C	-1.617847	0.450186	-0.534818
C	-2.389166	-0.210360	0.420677
C	-1.611837	1.842599	-0.501427
C	-3.120574	0.476115	1.376223
C	-2.338684	2.546462	0.446671
C	-3.091266	1.862397	1.388911
H	4.953590	0.432435	-0.076002
H	4.006306	1.472868	-1.108894
H	2.787665	-2.215015	-0.182862
H	4.315165	-1.581482	0.332654
H	4.546896	2.661619	0.959471
H	2.810104	2.379932	0.940018
H	3.858383	1.385304	1.955080
H	3.318767	-0.749353	2.462439
H	1.717110	-1.277160	1.936584
H	2.982817	-2.462920	2.246195
H	-1.422973	-1.071958	-2.041619
H	-0.489996	0.376726	-2.357336
H	-1.030019	2.380939	-1.237823
H	-3.711306	-0.065683	2.102709
H	-2.315746	3.628237	0.447654
H	-3.661879	2.400839	2.134115

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	1.734905
S2	C10	1.817805
S2	C7	1.795804
O3	C7	1.217615
N4	C7	1.343618
N4	C6	1.456575
N4	C5	1.460845
C5	H18	1.090002
C5	H17	1.089869
C5	C8	1.520000
C6	C9	1.519368
C6	H20	1.089986
C6	H19	1.091873
C8	H22	1.089522
C8	H23	1.089632
C8	H21	1.091190
C9	H25	1.090192
C9	H26	1.090814
C9	H24	1.089639
C10	C11	1.496145
C10	H28	1.088203
C10	H27	1.090798
C11	C12	1.394355
C11	C13	1.392826
C12	C14	1.385379
C13	C15	1.386586
C13	H29	1.081943
C14	C16	1.386650
C14	H30	1.081800
C15	C16	1.386413
C15	H31	1.082019
C16	H32	1.082057

Solvation input


CPCM Dielectric	-0.01837491Eh
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	-1455.39842449	Eh
Nuclear Repulsion	1362.90857320	Eh
Electronic Energy	-2818.30699769	Eh
One Electron Energy	-4705.30344193	Eh
Two Electron Energy	1886.99644425	Eh
Potential Energy	-2906.73965933	Eh
Kinetic Energy	1451.34123485	Eh
Virial Ratio	2.00279548
Dispersion correction	-0.014609638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.06769	-22.16518	0.90251
y	9.78320	-9.84197	-0.05877
z	6.83902	-6.09169	0.74733
μ [Debye]			2.98213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39842449	Eh
Final Single Point Energy	-1455.41303412
CPCM Dielectric	-0.01837491	Eh
Nuclear Repulsion	1362.9085732	Eh
Dispersion correction	-0.014609638	Eh

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