orbencarb_CONF38_water

Title:	orbencarb_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367188
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_CONF38_water
Cl	-3.492780	-1.035631	1.612847
S	0.732775	-1.504219	-0.618814
O	1.148928	0.356265	1.200824
N	2.896094	-0.026063	-0.188874
C	3.739212	0.947983	0.499100
C	3.478213	-0.703234	-1.339204
C	1.654647	-0.237156	0.261417
C	3.563324	2.358051	-0.032421
C	4.223894	-1.972707	-0.972823
C	-0.864835	-1.325422	0.195023
C	-1.669229	-0.102092	-0.163482
C	-2.904665	0.110833	0.448013
C	-1.254555	0.847198	-1.091155
C	-3.696272	1.210281	0.158772
C	-2.032633	1.953913	-1.395825
C	-3.254937	2.138913	-0.770225
H	3.534983	0.912136	1.568075
H	4.772237	0.623787	0.372967
H	2.704911	-0.907336	-2.080807
H	4.156237	0.004196	-1.817786
H	4.234511	3.039447	0.490271
H	3.795731	2.413027	-1.096561
H	2.543663	2.713785	0.114062
H	3.561425	-2.713227	-0.524104
H	4.666053	-2.414725	-1.865491
H	5.030669	-1.767602	-0.268463
H	-0.717122	-1.392151	1.272740
H	-1.410082	-2.227441	-0.093440
H	-0.308012	0.717582	-1.599161
H	-4.649357	1.338891	0.653627
H	-1.677891	2.671362	-2.123134
H	-3.868863	2.998922	-1.000255

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	1.736979
S2	C7	1.797249
S2	C10	1.801848
O3	C7	1.220814
N4	C7	1.337353
N4	C6	1.456256
N4	C5	1.460453
C5	H18	1.090024
C5	H17	1.088899
C5	C8	1.517150
C6	H20	1.090511
C6	C9	1.517181
C6	H19	1.090701
C8	H22	1.090610
C8	H23	1.089822
C8	H21	1.089954
C9	H24	1.090222
C9	H26	1.090448
C9	H25	1.089835
C10	C11	1.507353
C10	H28	1.092769
C10	H27	1.089838
C11	C12	1.394835
C11	C13	1.390569
C12	C14	1.385311
C13	H29	1.082042
C13	C15	1.386740
C14	C16	1.385702
C14	H30	1.081570
C15	H31	1.081459
C15	C16	1.385506
C16	H32	1.081404

Solvation input


CPCM Dielectric	-0.02608150Eh
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	-1455.38927889	Eh
Nuclear Repulsion	1338.72161833	Eh
Electronic Energy	-2794.11089722	Eh
One Electron Energy	-4656.85437061	Eh
Two Electron Energy	1862.74347339	Eh
Potential Energy	-2906.73702489	Eh
Kinetic Energy	1451.34774600	Eh
Virial Ratio	2.00278468
Dispersion correction	-0.014340742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.59827	-27.99945	1.59882
y	7.64856	-7.41606	0.23250
z	-9.38762	7.73822	-1.64939
μ [Debye]			5.86863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38927889	Eh
Final Single Point Energy	-1455.40361963
CPCM Dielectric	-0.0260815	Eh
Nuclear Repulsion	1338.72161833	Eh
Dispersion correction	-0.014340742	Eh

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