orbencarb_CONF37_water

Title:	orbencarb_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367189
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_CONF37_water
Cl	-3.340823	-0.857103	1.814675
S	0.739302	-1.469417	-0.647615
O	1.049696	0.406634	1.176500
N	2.862592	0.037485	-0.131867
C	3.667624	1.022791	0.584224
C	3.504920	-0.651533	-1.242540
C	1.604288	-0.184911	0.263942
C	3.572357	2.410562	-0.022824
C	4.209619	-1.930534	-0.828204
C	-0.879399	-1.338315	0.135684
C	-1.689336	-0.115586	-0.210432
C	-2.846039	0.180555	0.511193
C	-1.358135	0.746070	-1.251393
C	-3.635173	1.283368	0.224358
C	-2.137497	1.851654	-1.557059
C	-3.276666	2.125130	-0.816501
H	3.369446	1.040105	1.630930
H	4.700166	0.672229	0.565167
H	2.777072	-0.844957	-2.032225
H	4.221940	0.044805	-1.678228
H	3.908672	2.414729	-1.060358
H	2.549590	2.786726	0.006517
H	4.202556	3.104747	0.533516
H	4.971768	-1.733464	-0.073410
H	3.511287	-2.663072	-0.422744
H	4.702963	-2.378905	-1.690565
H	-0.750278	-1.433656	1.212759
H	-1.407135	-2.238954	-0.188699
H	-0.471035	0.549361	-1.839426
H	-4.522797	1.482185	0.809563
H	-1.848803	2.499562	-2.373777
H	-3.889729	2.986950	-1.043198

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	1.737990
S2	C7	1.796968
S2	C10	1.803036
O3	C7	1.220762
N4	C7	1.337705
N4	C6	1.456340
N4	C5	1.460031
C5	H18	1.090596
C5	H17	1.088487
C5	C8	1.517726
C6	H20	1.090334
C6	C9	1.517932
C6	H19	1.091228
C8	H23	1.090210
C8	H21	1.090689
C8	H22	1.090143
C9	H25	1.090265
C9	H24	1.090606
C9	H26	1.089996
C10	C11	1.506937
C10	H28	1.093106
C10	H27	1.088969
C11	C12	1.395136
C11	C13	1.391311
C12	C14	1.386075
C13	H29	1.082323
C13	C15	1.386778
C14	C16	1.385813
C14	H30	1.081605
C15	H31	1.081738
C15	C16	1.385973
C16	H32	1.081652

Solvation input


CPCM Dielectric	-0.02636224Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.38896584	Eh
Nuclear Repulsion	1340.34812804	Eh
Electronic Energy	-2795.73709387	Eh
One Electron Energy	-4660.22749971	Eh
Two Electron Energy	1864.49040583	Eh
Potential Energy	-2906.72620243	Eh
Kinetic Energy	1451.33723659	Eh
Virial Ratio	2.00279172
Dispersion correction	-0.014266637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.05737	-27.44949	1.60788
y	7.06045	-6.89834	0.16211
z	-9.69279	8.04310	-1.64969
μ [Debye]			5.86987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38896584	Eh
Final Single Point Energy	-1455.40323248
CPCM Dielectric	-0.02636224	Eh
Nuclear Repulsion	1340.34812804	Eh
Dispersion correction	-0.014266637	Eh

Report data

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