thenylchlor_CONF41_gas

Title:	thenylchlor_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365794
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_CONF41_gas
Cl	3.722082	-2.579959	-0.656529
S	-2.252492	1.651418	1.060701
O	-2.446951	-2.022907	-0.007607
O	1.386783	-2.470718	1.043023
N	0.649703	-0.378885	0.575781
C	0.842154	0.861959	-0.090715
C	-0.466264	-0.472922	1.518594
C	1.499498	1.896320	0.589316
C	0.328153	1.053560	-1.375882
C	-1.751668	0.012284	0.943559
C	1.501157	-1.438044	0.432587
C	1.630224	3.128681	-0.036709
C	0.480364	2.303228	-1.969620
C	2.052338	1.696567	1.970923
C	-0.375750	-0.027958	-2.142110
C	-2.663566	-0.717781	0.228936
C	1.119055	3.334229	-1.307823
C	2.622449	-1.199474	-0.577692
C	-3.774113	0.054343	-0.216061
C	-3.672917	1.356268	0.171336
C	-3.442591	-2.738194	-0.694139
H	-0.227405	0.081412	2.431041
H	-0.562170	-1.518119	1.806870
H	2.138738	3.934910	0.477462
H	0.083028	2.465825	-2.964448
H	1.271927	1.778702	2.730542
H	2.518958	0.720283	2.099070
H	2.800145	2.454019	2.200965
H	-0.431498	-0.968813	-1.602155
H	-1.397908	0.275584	-2.372462
H	0.127221	-0.214378	-3.093217
H	1.223998	4.300618	-1.783333
H	2.211708	-1.032342	-1.573418
H	3.200217	-0.312290	-0.317623
H	-4.609035	-0.326861	-0.785153
H	-4.376405	2.149793	-0.022630
H	-4.397449	-2.733005	-0.159187
H	-3.093009	-3.765110	-0.769500
H	-3.604458	-2.351979	-1.705686

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	1.766677
S2	C10	1.717937
S2	C20	1.701673
O3	C16	1.343960
O3	C21	1.405084
O4	C11	1.205043
N5	C6	1.421601
N5	C11	1.366490
N5	C7	1.463940
C6	C9	1.397341
C6	C8	1.401587
C7	H23	1.088457
C7	C10	1.489414
C7	H22	1.094029
C8	C14	1.501456
C8	C12	1.388420
C9	C13	1.391892
C9	C15	1.500755
C10	C16	1.369394
C11	C18	1.528030
C12	H24	1.083034
C12	C17	1.385379
C13	C17	1.381617
C13	H25	1.083511
C14	H28	1.088976
C14	H26	1.092158
C14	H27	1.089627
C15	H31	1.091942
C15	H30	1.090874
C15	H29	1.086217
C16	C19	1.423907
C17	H32	1.082142
C18	H34	1.090205
C18	H33	1.090005
C19	H35	1.079943
C19	C20	1.362103
C20	H36	1.078054
C21	H37	1.094511
C21	H38	1.087402
C21	H39	1.094801

Total SCF energy

	Value	Units
Total Energy	-1684.21621261	Eh
Nuclear Repulsion	2054.74902662	Eh
Electronic Energy	-3738.96523923	Eh
One Electron Energy	-6394.31235288	Eh
Two Electron Energy	2655.34711365	Eh
Potential Energy	-3363.50313202	Eh
Kinetic Energy	1679.28691942	Eh
Virial Ratio	2.00293535
Dispersion correction	-0.024437194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.42401	9.98760	-1.43641
y	8.04709	-6.51243	1.53465
z	-4.16243	3.38722	-0.77521
μ [Debye]			5.69464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21621261	Eh
Final Single Point Energy	-1684.2406498
Nuclear Repulsion	2054.74902662	Eh
Dispersion correction	-0.024437194	Eh

Report data

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