dimethenamid_CONF124_gas

Title:	dimethenamid_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368282
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_CONF124_gas
Cl	-0.192163	3.529431	1.810236
S	3.053734	-0.588389	-1.474336
O	-3.396350	-1.826914	-0.940497
O	-1.860228	1.221349	1.358970
N	-0.390863	-0.163095	0.333344
C	-1.410064	-1.221555	0.210411
C	0.943105	-0.389329	-0.075629
C	-2.349339	-0.900243	-0.951026
C	-0.795761	-2.602478	0.050644
C	1.957228	-0.864391	0.822115
C	1.390560	-0.184881	-1.350944
C	-0.753580	1.017165	0.928225
C	3.145604	-1.016305	0.184078
C	1.730758	-1.119600	2.276227
C	0.636046	0.318431	-2.532690
C	0.350140	2.074072	0.968437
C	-4.349144	-1.583314	-1.932942
H	-2.001214	-1.202452	1.128579
H	-2.731896	0.123847	-0.849014
H	-1.792374	-0.952483	-1.900202
H	-1.594744	-3.340108	0.013286
H	-0.147356	-2.864574	0.885218
H	-0.214578	-2.693293	-0.867851
H	4.078770	-1.354837	0.606581
H	0.948283	-1.860097	2.443001
H	2.637569	-1.483881	2.755621
H	1.422098	-0.215598	2.804725
H	-0.266835	0.837959	-2.215615
H	1.231360	1.015933	-3.121607
H	0.333669	-0.493670	-3.196325
H	1.244080	1.702691	1.467891
H	0.646075	2.349721	-0.044248
H	-3.921206	-1.635787	-2.942984
H	-4.821852	-0.599352	-1.821300
H	-5.122631	-2.345785	-1.849698

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	1.766575
S2	C13	1.715194
S2	C11	1.715865
O3	C17	1.397177
O3	C8	1.398235
O4	C12	1.204949
N5	C12	1.370569
N5	C6	1.474524
N5	C7	1.413475
C6	H18	1.092179
C6	C9	1.519816
C6	C8	1.527879
C7	C11	1.366910
C7	C10	1.435296
C8	H19	1.097960
C8	H20	1.101760
C9	H23	1.090713
C9	H21	1.088057
C9	H22	1.088870
C10	C13	1.357353
C10	C14	1.493607
C11	C15	1.489677
C12	C16	1.528682
C13	H24	1.078847
C14	H26	1.088497
C14	H25	1.090145
C14	H27	1.091696
C15	H30	1.091490
C15	H29	1.089831
C15	H28	1.088871
C16	H32	1.090454
C16	H31	1.089269
C17	H33	1.098212
C17	H35	1.089300
C17	H34	1.097314

Total SCF energy

	Value	Units
Total Energy	-1531.79129186	Eh
Nuclear Repulsion	1557.84376703	Eh
Electronic Energy	-3089.63505889	Eh
One Electron Energy	-5197.88494632	Eh
Two Electron Energy	2108.24988743	Eh
Potential Energy	-3059.24916889	Eh
Kinetic Energy	1527.45787702	Eh
Virial Ratio	2.00283701
Dispersion correction	-0.019757766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.20896	10.25193	1.04297
y	-18.89381	17.89912	-0.99468
z	-8.93155	7.83465	-1.09689
μ [Debye]			4.60365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79129186	Eh
Final Single Point Energy	-1531.81104963
Nuclear Repulsion	1557.84376703	Eh
Dispersion correction	-0.019757766	Eh

Report data

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