orbencarb_CONF3_gas

Title:	orbencarb_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367268
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_CONF3_gas
Cl	-2.620677	-1.990184	-0.359093
S	0.611142	-0.868842	-0.902292
O	1.500621	1.607744	-0.618352
N	2.866102	-0.001601	0.194011
C	3.842464	0.979693	0.642222
C	3.152066	-1.399708	0.458002
C	1.742269	0.440330	-0.409962
C	4.872528	1.311590	-0.425355
C	2.610746	-1.878155	1.796362
C	-0.771167	0.153294	-1.488854
C	-1.700431	0.555975	-0.388032
C	-2.591055	-0.347471	0.188216
C	-1.701077	1.860514	0.096897
C	-3.459598	0.029217	1.199173
C	-2.563241	2.252625	1.108457
C	-3.444212	1.335883	1.659498
H	3.322277	1.882676	0.957066
H	4.331831	0.573751	1.530384
H	2.769149	-2.020729	-0.353823
H	4.236942	-1.520959	0.423536
H	4.393827	1.755681	-1.296666
H	5.603593	2.024680	-0.043163
H	5.414938	0.422764	-0.750464
H	3.018081	-1.291384	2.620539
H	1.524918	-1.799684	1.827800
H	2.879017	-2.921136	1.965847
H	-1.278310	-0.459252	-2.234181
H	-0.360915	1.025030	-1.994453
H	-1.003824	2.570481	-0.326460
H	-4.141309	-0.695851	1.621470
H	-2.544650	3.273124	1.466410
H	-4.122595	1.632073	2.448474

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	1.731742
S2	C10	1.816479
S2	C7	1.798824
O3	C7	1.210238
N4	C6	1.451265
N4	C5	1.455031
N4	C7	1.350217
C5	H18	1.092291
C5	H17	1.088623
C5	C8	1.520167
C6	C9	1.520903
C6	H20	1.092175
C6	H19	1.091491
C8	H23	1.090833
C8	H22	1.090424
C8	H21	1.088832
C9	H25	1.089114
C9	H26	1.090185
C9	H24	1.090637
C10	H28	1.088054
C10	C11	1.495825
C10	H27	1.089917
C11	C12	1.393373
C11	C13	1.391754
C12	C14	1.385025
C13	C15	1.385760
C13	H29	1.081409
C14	H30	1.081105
C14	C16	1.385464
C15	C16	1.385703
C15	H31	1.081616
C16	H32	1.081857

Total SCF energy

	Value	Units
Total Energy	-1455.38268353	Eh
Nuclear Repulsion	1352.18818368	Eh
Electronic Energy	-2807.57086721	Eh
One Electron Energy	-4683.14876371	Eh
Two Electron Energy	1875.57789650	Eh
Potential Energy	-2906.75840851	Eh
Kinetic Energy	1451.37572498	Eh
Virial Ratio	2.00276080
Dispersion correction	-0.014130790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.30248	-24.61498	0.68750
y	7.14225	-7.23216	-0.08991
z	7.22026	-6.62616	0.59409
μ [Debye]			2.32083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38268353	Eh
Final Single Point Energy	-1455.39681432
Nuclear Repulsion	1352.18818368	Eh
Dispersion correction	-0.014130790	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License