dimethenamid_CONF4_gas

Title:	dimethenamid_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368266
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF4_gas
Cl	0.521223	2.250544	1.923271
S	3.320209	-0.222555	-0.939353
O	-2.894425	-2.499190	0.292245
O	-2.221082	1.661773	-0.305602
N	-0.522297	0.170678	-0.323580
C	-1.397947	-0.960138	-0.668975
C	0.865784	-0.089461	-0.306060
C	-2.555729	-1.136631	0.314386
C	-1.855878	-0.918103	-2.119983
C	1.490182	-0.842381	0.742491
C	1.723422	0.295444	-1.298213
C	-1.044477	1.414564	-0.151429
C	2.819920	-0.983102	0.514770
C	0.757377	-1.389890	1.921752
C	1.426337	1.061246	-2.541781
C	-0.094267	2.526418	0.271627
C	-4.017918	-2.791297	1.069530
H	-0.767624	-1.843508	-0.545261
H	-2.242244	-0.828143	1.323043
H	-3.412737	-0.513891	0.035155
H	-2.455417	-1.801267	-2.339385
H	-1.001784	-0.924016	-2.798144
H	-2.460773	-0.035898	-2.322561
H	3.540017	-1.488390	1.139084
H	0.054165	-2.174171	1.634533
H	1.447059	-1.819017	2.646673
H	0.187244	-0.607931	2.423393
H	1.778227	0.534100	-3.429154
H	0.353470	1.209787	-2.655891
H	1.901380	2.044397	-2.541347
H	0.765651	2.631781	-0.385435
H	-0.658113	3.455149	0.278148
H	-4.912551	-2.255766	0.726415
H	-3.868288	-2.542610	2.128493
H	-4.209264	-3.861219	0.994856

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	C16	1.784058
S2	C13	1.715574
S2	C11	1.716634
O3	C8	1.404198
O3	C17	1.397045
O4	C12	1.212139
N5	C7	1.412356
N5	C6	1.471328
N5	C12	1.359985
C6	C9	1.522134
C6	H18	1.092225
C6	C8	1.529251
C7	C11	1.366771
C7	C10	1.433953
C8	H19	1.100376
C8	H20	1.095554
C9	H22	1.090603
C9	H23	1.088679
C9	H21	1.089754
C10	C13	1.356415
C10	C14	1.492456
C11	C15	1.490360
C12	C16	1.522529
C13	H24	1.078714
C14	H25	1.091833
C14	H26	1.088725
C14	H27	1.090025
C15	H28	1.090477
C15	H29	1.089096
C15	H30	1.091903
C16	H31	1.087332
C16	H32	1.086511
C17	H33	1.097675
C17	H34	1.098015
C17	H35	1.089460

Total SCF energy

	Value	Units
Total Energy	-1531.79307923	Eh
Nuclear Repulsion	1587.86399818	Eh
Electronic Energy	-3119.65707742	Eh
One Electron Energy	-5258.23161012	Eh
Two Electron Energy	2138.57453270	Eh
Potential Energy	-3059.25946300	Eh
Kinetic Energy	1527.46638377	Eh
Virial Ratio	2.00283260
Dispersion correction	-0.020533066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.68311	16.15876	0.47565
y	-13.45574	13.07980	-0.37594
z	-6.15997	5.88502	-0.27495
μ [Debye]			1.69209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79307923	Eh
Final Single Point Energy	-1531.8136123
Nuclear Repulsion	1587.86399818	Eh
Dispersion correction	-0.020533066	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License