orbencarb_CONF52_water

Title:	orbencarb_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367185
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_CONF52_water
Cl	-3.461777	-1.615389	-1.148179
S	0.794330	-1.236030	1.051403
O	1.156080	-0.018612	-1.259001
N	2.939508	0.026271	0.137137
C	3.762513	0.760120	-0.820276
C	3.542555	-0.259163	1.432095
C	1.685501	-0.299073	-0.195035
C	4.532182	-0.159362	-1.750783
C	3.326184	0.856037	2.438097
C	-0.810085	-1.371375	0.243031
C	-1.682447	-0.142181	0.276271
C	-2.937882	-0.173511	-0.332634
C	-1.319151	1.041953	0.909777
C	-3.800908	0.909976	-0.308192
C	-2.169893	2.137340	0.946616
C	-3.414067	2.072940	0.339963
H	3.136767	1.446757	-1.388274
H	4.452455	1.377905	-0.244986
H	3.175201	-1.210059	1.820815
H	4.608713	-0.414713	1.263760
H	5.190550	0.424404	-2.394438
H	5.151507	-0.861223	-1.190427
H	3.859506	-0.732412	-2.389136
H	3.743221	1.797025	2.077685
H	2.265836	1.009156	2.641580
H	3.818298	0.611698	3.379522
H	-1.305541	-2.187820	0.774689
H	-0.659605	-1.721630	-0.777983
H	-0.355606	1.110082	1.398129
H	-4.767655	0.845721	-0.789183
H	-1.855459	3.040061	1.452989
H	-4.086511	2.919843	0.367083

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	1.737410
S2	C7	1.796018
S2	C10	1.801647
O3	C7	1.221052
N4	C7	1.337431
N4	C6	1.456727
N4	C5	1.460312
C5	H18	1.090246
C5	H17	1.088876
C5	C8	1.517788
C6	H20	1.090516
C6	H19	1.090988
C6	C9	1.517408
C8	H21	1.090194
C8	H22	1.090950
C8	H23	1.090126
C9	H24	1.090539
C9	H26	1.090027
C9	H25	1.090499
C10	H27	1.093032
C10	C11	1.507660
C10	H28	1.089859
C11	C12	1.395659
C11	C13	1.391218
C12	C14	1.385408
C13	H29	1.082381
C13	C15	1.387441
C14	H30	1.081703
C14	C16	1.386447
C15	H31	1.081752
C15	C16	1.385693
C16	H32	1.081740

Solvation input


CPCM Dielectric	-0.02619341Eh
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	-1455.38932142	Eh
Nuclear Repulsion	1335.21008335	Eh
Electronic Energy	-2790.59940477	Eh
One Electron Energy	-4649.79444126	Eh
Two Electron Energy	1859.19503649	Eh
Potential Energy	-2906.72096657	Eh
Kinetic Energy	1451.33164515	Eh
Virial Ratio	2.00279583
Dispersion correction	-0.014307823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.52676	-27.93566	1.59110
y	10.51030	-9.80082	0.70948
z	6.11612	-4.60753	1.50858
μ [Debye]			5.85761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38932142	Eh
Final Single Point Energy	-1455.40362924
CPCM Dielectric	-0.02619341	Eh
Nuclear Repulsion	1335.21008335	Eh
Dispersion correction	-0.014307823	Eh

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