orbencarb_CONF4_gas

Title:	orbencarb_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367264
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_CONF4_gas
Cl	-2.621954	-2.023052	-0.138626
S	0.621378	-1.095295	0.668069
O	1.510444	1.368550	1.042465
N	2.854340	0.045688	-0.205501
C	3.826591	1.114215	-0.381275
C	3.130800	-1.224627	-0.850509
C	1.745997	0.302379	0.520868
C	4.868125	1.147240	0.725193
C	2.574764	-1.309217	-2.263434
C	-0.757337	-0.261052	1.506246
C	-1.678553	0.421331	0.545670
C	-2.570549	-0.294187	-0.249814
C	-1.663873	1.806609	0.411767
C	-3.424189	0.336275	-1.139333
C	-2.511904	2.452931	-0.472980
C	-3.392803	1.717130	-1.249448
H	4.306600	0.965456	-1.350950
H	3.303664	2.067552	-0.434497
H	4.215134	-1.354542	-0.861431
H	2.751355	-2.046143	-0.240546
H	5.411214	0.203618	0.793757
H	5.597213	1.936442	0.539530
H	4.399688	1.341512	1.688693
H	2.829078	-2.267356	-2.717044
H	1.489763	-1.214211	-2.259964
H	2.983533	-0.522152	-2.897990
H	-0.344543	0.444442	2.224206
H	-1.267792	-1.046941	2.062500
H	-0.964645	2.377847	1.006847
H	-4.106168	-0.250225	-1.739137
H	-2.480381	3.530753	-0.557459
H	-4.059480	2.212704	-1.942429

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	1.733199
S2	C10	1.816413
S2	C7	1.799980
O3	C7	1.210070
N4	C6	1.451263
N4	C7	1.349788
N4	C5	1.455307
C5	H17	1.092157
C5	H18	1.088640
C5	C8	1.519919
C6	H19	1.092143
C6	H20	1.091294
C6	C9	1.520753
C8	H21	1.090903
C8	H22	1.090358
C8	H23	1.088810
C9	H24	1.090169
C9	H26	1.090516
C9	H25	1.089158
C10	C11	1.495658
C10	H28	1.089773
C10	H27	1.087928
C11	C13	1.391812
C11	C12	1.392989
C12	C14	1.384712
C13	C15	1.385520
C13	H29	1.081366
C14	H30	1.081130
C14	C16	1.385594
C15	C16	1.385745
C15	H31	1.081587
C16	H32	1.081792

Total SCF energy

	Value	Units
Total Energy	-1455.38262514	Eh
Nuclear Repulsion	1353.75180480	Eh
Electronic Energy	-2809.13442994	Eh
One Electron Energy	-4686.27671130	Eh
Two Electron Energy	1877.14228136	Eh
Potential Energy	-2906.75992647	Eh
Kinetic Energy	1451.37730132	Eh
Virial Ratio	2.00275967
Dispersion correction	-0.014185960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.20778	-24.51541	0.69237
y	8.92665	-8.84295	0.08369
z	-5.49635	4.86722	-0.62913
μ [Debye]			2.38738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38262514	Eh
Final Single Point Energy	-1455.3968111
Nuclear Repulsion	1353.7518048	Eh
Dispersion correction	-0.014185960	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License