thenylchlor_CONF32_gas

Title:	thenylchlor_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365798
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_CONF32_gas
Cl	3.043643	-1.385738	-1.788595
S	-2.486349	-2.229586	-0.310510
O	-2.057205	1.151614	1.446437
O	1.857057	-2.778920	1.101619
N	0.729270	-0.859755	0.667955
C	0.739887	0.479720	0.181752
C	-0.452604	-1.319879	1.404651
C	1.130275	1.506137	1.053247
C	0.334218	0.755318	-1.124872
C	-1.731677	-1.054772	0.691237
C	1.830517	-1.663277	0.631446
C	1.141708	2.812255	0.586324
C	0.356167	2.082102	-1.554770
C	1.525427	1.215853	2.470943
C	-0.147092	-0.295085	-2.079450
C	-2.446650	0.112274	0.688087
C	0.758790	3.100793	-0.714581
C	3.076693	-1.089560	-0.029131
C	-3.590896	0.064693	-0.159256
C	-3.725269	-1.148865	-0.760866
C	-2.507765	2.431355	1.072445
H	-0.483530	-0.835755	2.383881
H	-0.321147	-2.383847	1.590985
H	1.456759	3.610822	1.246732
H	0.055970	2.307658	-2.570982
H	2.230718	0.388520	2.554786
H	1.989352	2.087768	2.929719
H	0.654964	0.957555	3.076486
H	0.072784	-1.305128	-1.750909
H	-1.228421	-0.217519	-2.208599
H	0.312597	-0.159409	-3.058179
H	0.778792	4.122517	-1.071337
H	3.198914	-0.019230	0.118785
H	3.937787	-1.616328	0.373912
H	-4.286681	0.877413	-0.307465
H	-4.510606	-1.460901	-1.430387
H	-1.962824	3.146209	1.684695
H	-3.578920	2.560530	1.258316
H	-2.296637	2.646013	0.021538

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	1.784524
S2	C10	1.718492
S2	C20	1.704612
O3	C16	1.344243
O3	C21	1.407342
O4	C11	1.210961
N5	C11	1.363718
N5	C6	1.425026
N5	C7	1.466718
C6	C9	1.395632
C6	C8	1.401941
C7	H23	1.088131
C7	H22	1.092805
C7	C10	1.488378
C8	C14	1.500091
C8	C12	1.387116
C9	C13	1.394866
C9	C15	1.498741
C10	C16	1.368646
C11	C18	1.522652
C12	C17	1.386447
C12	H24	1.083100
C13	C17	1.380491
C13	H25	1.083365
C14	H27	1.089008
C14	H28	1.091378
C14	H26	1.090388
C15	H31	1.089785
C15	H30	1.091773
C15	H29	1.084653
C16	C19	1.424624
C17	H32	1.082402
C18	H34	1.086927
C18	H33	1.087393
C19	H35	1.080091
C19	C20	1.361144
C20	H36	1.078137
C21	H38	1.094809
C21	H37	1.087579
C21	H39	1.093187

Total SCF energy

	Value	Units
Total Energy	-1684.21620687	Eh
Nuclear Repulsion	2106.75242841	Eh
Electronic Energy	-3790.96863528	Eh
One Electron Energy	-6498.31537235	Eh
Two Electron Energy	2707.34673708	Eh
Potential Energy	-3363.51052226	Eh
Kinetic Energy	1679.29431539	Eh
Virial Ratio	2.00293093
Dispersion correction	-0.027148242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10537	6.18088	-0.92449
y	17.99384	-16.01045	1.98339
z	6.51586	-6.47772	0.03813
μ [Debye]			5.56299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21620687	Eh
Final Single Point Energy	-1684.24335511
Nuclear Repulsion	2106.75242841	Eh
Dispersion correction	-0.027148242	Eh

Report data

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