thenylchlor_CONF10_gas

Title:	thenylchlor_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365806
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
thenylchlor_CONF10_gas
Cl	3.937230	-0.927632	-0.079083
S	-1.960536	1.393843	1.496078
O	-2.698140	-1.870040	-0.372840
O	1.244312	-2.985682	0.598661
N	0.622228	-0.819954	0.373038
C	0.831243	0.472524	-0.184311
C	-0.468379	-0.982637	1.342248
C	1.452925	1.454052	0.595922
C	0.349770	0.763847	-1.464061
C	-1.689288	-0.217709	0.967429
C	1.407262	-1.896783	0.094323
C	1.601190	2.729116	0.065476
C	0.519007	2.052685	-1.959601
C	1.927081	1.173017	1.991012
C	-0.320026	-0.261571	-2.332505
C	-2.712882	-0.633461	0.158132
C	1.139283	3.029788	-1.204123
C	2.540445	-1.681592	-0.897906
C	-3.715824	0.358903	-0.032444
C	-3.428741	1.505169	0.644108
C	-3.759593	-2.229004	-1.220576
H	-0.126854	-0.691253	2.339562
H	-0.703153	-2.044117	1.396505
H	2.086940	3.494826	0.657600
H	0.151095	2.288586	-2.950967
H	2.320786	0.165197	2.103401
H	2.715875	1.868000	2.275342
H	1.117521	1.298112	2.714513
H	-0.611249	-1.156516	-1.789852
H	-1.219772	0.154841	-2.787011
H	0.335223	-0.568727	-3.152300
H	1.262421	4.027961	-1.603520
H	2.858207	-2.655509	-1.260968
H	2.274793	-1.045775	-1.738216
H	-4.607879	0.235745	-0.628362
H	-4.018947	2.406538	0.678327
H	-3.563774	-3.245764	-1.553214
H	-3.821356	-1.581006	-2.100774
H	-4.724230	-2.212484	-0.703888

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	C18	1.786039
S2	C10	1.717599
S2	C20	1.701139
O3	C16	1.345837
O3	C21	1.405060
O4	C11	1.211037
N5	C11	1.361441
N5	C6	1.422963
N5	C7	1.468079
C6	C9	1.398015
C6	C8	1.399518
C7	H22	1.093700
C7	H23	1.088486
C7	C10	1.488698
C8	C14	1.500027
C8	C12	1.388936
C9	C13	1.391152
C9	C15	1.501434
C10	C16	1.369509
C11	C18	1.521489
C12	C17	1.384068
C12	H24	1.082994
C13	C17	1.382107
C13	H25	1.083427
C14	H28	1.092927
C14	H27	1.089055
C14	H26	1.087813
C15	H31	1.093508
C15	H30	1.090650
C15	H29	1.086375
C16	C19	1.423727
C17	H32	1.082142
C18	H33	1.086877
C18	H34	1.086718
C19	C20	1.361641
C19	H35	1.079837
C20	H36	1.077952
C21	H39	1.094424
C21	H37	1.087563
C21	H38	1.094744

Total SCF energy

	Value	Units
Total Energy	-1684.21642057	Eh
Nuclear Repulsion	2087.86559468	Eh
Electronic Energy	-3772.08201525	Eh
One Electron Energy	-6460.67446908	Eh
Two Electron Energy	2688.59245383	Eh
Potential Energy	-3363.50039864	Eh
Kinetic Energy	1679.28397807	Eh
Virial Ratio	2.00293723
Dispersion correction	-0.025513776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.09904	11.69494	-1.40410
y	2.25021	-1.19273	1.05748
z	-7.75306	6.74168	-1.01138
μ [Debye]			5.15468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21642057	Eh
Final Single Point Energy	-1684.24193434
Nuclear Repulsion	2087.86559468	Eh
Dispersion correction	-0.025513776	Eh

Report data

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