thenylchlor_CONF4_gas

Title:	thenylchlor_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365795
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_CONF4_gas
Cl	3.737412	-0.941655	-1.110796
S	-2.227893	-1.661329	1.923429
O	-2.406220	0.769287	-1.038675
O	1.420802	-2.998862	0.496767
N	0.560413	-1.020285	-0.201581
C	0.696739	0.386648	-0.370846
C	-0.754850	-1.602123	-0.473259
C	0.630101	1.232772	0.741540
C	0.837650	0.902161	-1.664396
C	-1.823222	-1.015780	0.383233
C	1.561819	-1.818796	0.263335
C	0.749583	2.605107	0.538467
C	0.944946	2.277813	-1.824884
C	0.418674	0.735031	2.143029
C	0.840339	0.016854	-2.873851
C	-2.541432	0.121839	0.131769
C	0.906790	3.126736	-0.732292
C	2.921508	-1.163827	0.462528
C	-3.402428	0.488140	1.206244
C	-3.325391	-0.394176	2.239827
C	-2.717090	2.141702	-1.062241
H	-0.673960	-2.677298	-0.328436
H	-1.009151	-1.441158	-1.521936
H	0.715290	3.268766	1.394316
H	1.072141	2.685383	-2.820383
H	-0.619512	0.885124	2.446646
H	0.629024	-0.323117	2.272259
H	1.043470	1.287763	2.845466
H	-0.179526	-0.144391	-3.230662
H	1.398609	0.476525	-3.688281
H	1.283804	-0.956630	-2.678359
H	1.003437	4.195717	-0.871842
H	2.873161	-0.190082	0.944107
H	3.532520	-1.836011	1.058849
H	-4.054433	1.349238	1.211321
H	-3.884358	-0.367573	3.161359
H	-2.191780	2.690527	-0.276227
H	-3.792993	2.322409	-0.971384
H	-2.384458	2.520992	-2.025851

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	1.786171
S2	C10	1.718341
S2	C20	1.705956
O3	C16	1.344400
O3	C21	1.407380
O4	C11	1.211170
N5	C7	1.463647
N5	C11	1.362564
N5	C6	1.423621
C6	C8	1.399203
C6	C9	1.399600
C7	H22	1.087896
C7	H23	1.091010
C7	C10	1.489562
C8	C12	1.392414
C8	C14	1.502205
C9	C13	1.389132
C9	C15	1.498852
C10	C16	1.368662
C11	C18	1.522306
C12	C17	1.382620
C12	H24	1.083557
C13	C17	1.384154
C13	H25	1.083194
C14	H27	1.086566
C14	H26	1.092035
C14	H28	1.090551
C15	H30	1.089155
C15	H31	1.087451
C15	H29	1.092446
C16	C19	1.424776
C17	H32	1.082375
C18	H34	1.086630
C18	H33	1.087398
C19	H35	1.080105
C19	C20	1.361143
C20	H36	1.078134
C21	H37	1.093150
C21	H38	1.094750
C21	H39	1.087681

Total SCF energy

	Value	Units
Total Energy	-1684.21768178	Eh
Nuclear Repulsion	2107.23745776	Eh
Electronic Energy	-3791.45513954	Eh
One Electron Energy	-6499.25134199	Eh
Two Electron Energy	2707.79620245	Eh
Potential Energy	-3363.50628771	Eh
Kinetic Energy	1679.28860593	Eh
Virial Ratio	2.00293522
Dispersion correction	-0.027178297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83787	8.89640	-0.94146
y	15.42708	-13.51816	1.90892
z	-1.31733	1.52640	0.20907
μ [Debye]			5.43616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21768178	Eh
Final Single Point Energy	-1684.24486008
Nuclear Repulsion	2107.23745776	Eh
Dispersion correction	-0.027178297	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License