orbencarb_CONF1_water

Title:	orbencarb_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367207
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_water
Cl	-2.667028	-1.869365	-0.557537
S	0.570460	-1.127627	0.391106
O	1.548289	1.180013	1.241896
N	2.885042	0.028993	-0.171483
C	3.971675	0.993312	-0.015859
C	3.120437	-1.085381	-1.080052
C	1.760880	0.206934	0.534116
C	3.855552	2.184184	-0.948350
C	3.792222	-2.275653	-0.420825
C	-0.792992	-0.468943	1.397452
C	-1.734035	0.388867	0.613546
C	-2.633704	-0.152933	-0.303720
C	-1.741490	1.771890	0.779317
C	-3.509964	0.637902	-1.028967
C	-2.607602	2.580337	0.058626
C	-3.493263	2.013022	-0.846290
H	4.017034	1.322092	1.021896
H	4.902214	0.457416	-0.206378
H	2.182391	-1.381557	-1.551835
H	3.744049	-0.707063	-1.891298
H	4.713504	2.843750	-0.815122
H	3.836049	1.870657	-1.993109
H	2.953649	2.762755	-0.748057
H	3.969535	-3.056698	-1.160622
H	4.756052	-1.998802	0.008186
H	3.175508	-2.698905	0.372307
H	-0.377751	0.073821	2.243997
H	-1.292962	-1.350344	1.799412
H	-1.059605	2.218160	1.491548
H	-4.200910	0.185894	-1.728905
H	-2.591721	3.651834	0.207159
H	-4.175753	2.633798	-1.411201

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	1.735417
S2	C7	1.794047
S2	C10	1.818130
O3	C7	1.221896
N4	C7	1.339131
N4	C5	1.461130
N4	C6	1.456962
C5	H17	1.089536
C5	H18	1.090589
C5	C8	1.516971
C6	C9	1.517440
C6	H20	1.090934
C6	H19	1.090976
C8	H23	1.090087
C8	H21	1.090348
C8	H22	1.090963
C9	H25	1.090718
C9	H26	1.090200
C9	H24	1.090308
C10	C11	1.495295
C10	H27	1.087960
C10	H28	1.090142
C11	C12	1.394392
C11	C13	1.392942
C12	C14	1.385364
C13	H29	1.082311
C13	C15	1.386770
C14	C16	1.387301
C14	H30	1.082419
C15	H31	1.081860
C15	C16	1.387485
C16	H32	1.081795

Solvation input


CPCM Dielectric	-0.02312977Eh
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	-1455.39014400	Eh
Nuclear Repulsion	1345.30558379	Eh
Electronic Energy	-2800.69572779	Eh
One Electron Energy	-4670.16697134	Eh
Two Electron Energy	1869.47124355	Eh
Potential Energy	-2906.72122370	Eh
Kinetic Energy	1451.33107970	Eh
Virial Ratio	2.00279679
Dispersion correction	-0.013951324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.91914	-24.99117	0.92797
y	8.68125	-8.70770	-0.02646
z	-2.84493	1.97832	-0.86661
μ [Debye]			3.22803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.390144	Eh
Final Single Point Energy	-1455.40409532
CPCM Dielectric	-0.02312977	Eh
Nuclear Repulsion	1345.30558379	Eh
Dispersion correction	-0.013951324	Eh

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