dimethenamid_CONF32_gas

Title:	dimethenamid_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368272
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_CONF32_gas
Cl	0.608976	3.225213	0.384226
S	3.195648	-0.356369	-0.971684
O	-2.951146	-2.588236	-0.520983
O	-2.152358	1.297707	1.136804
N	-0.546637	0.106851	0.067921
C	-1.507216	-0.730687	-0.672899
C	0.830831	-0.192072	-0.066903
C	-2.385553	-1.568879	0.257768
C	-2.332648	0.057305	-1.681667
C	1.549746	-0.998262	0.877516
C	1.589679	0.224125	-1.124244
C	-0.982207	1.091544	0.902244
C	2.846874	-1.151326	0.505629
C	0.945785	-1.597686	2.105375
C	1.181459	1.035377	-2.304034
C	0.082009	1.973086	1.543263
C	-3.870704	-3.369642	0.181469
H	-0.883378	-1.438512	-1.222936
H	-1.772704	-1.990772	1.068338
H	-3.159711	-0.948717	0.723755
H	-2.978147	0.785682	-1.196068
H	-2.959389	-0.628719	-2.249236
H	-1.691925	0.580976	-2.389754
H	3.616767	-1.698820	1.026562
H	1.715042	-1.997097	2.764149
H	0.367021	-0.872850	2.680254
H	0.270769	-2.417586	1.856360
H	0.311725	1.642993	-2.065326
H	1.975847	1.710575	-2.619521
H	0.929586	0.399144	-3.154355
H	-0.368978	2.480475	2.391946
H	0.970307	1.434859	1.866363
H	-4.711318	-2.778225	0.566417
H	-3.412001	-3.889744	1.032983
H	-4.265287	-4.120002	-0.502672

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	1.785744
S2	C13	1.713492
S2	C11	1.714463
O3	C8	1.401941
O3	C17	1.396288
O4	C12	1.211105
N5	C6	1.474109
N5	C12	1.362144
N5	C7	1.415963
C6	C9	1.523116
C6	C8	1.529766
C6	H18	1.092122
C7	C11	1.366397
C7	C10	1.434820
C8	H20	1.095931
C8	H19	1.100273
C9	H23	1.089103
C9	H21	1.087662
C9	H22	1.088838
C10	C13	1.358039
C10	C14	1.493893
C11	C15	1.488851
C12	C16	1.523344
C13	H24	1.078822
C14	H27	1.090821
C14	H25	1.088700
C14	H26	1.091257
C15	H29	1.089255
C15	H28	1.087481
C15	H30	1.091457
C16	H31	1.086782
C16	H32	1.087729
C17	H35	1.089397
C17	H34	1.098176
C17	H33	1.097539

Total SCF energy

	Value	Units
Total Energy	-1531.79149225	Eh
Nuclear Repulsion	1578.91800729	Eh
Electronic Energy	-3110.70949955	Eh
One Electron Energy	-5240.29572910	Eh
Two Electron Energy	2129.58622955	Eh
Potential Energy	-3059.25671535	Eh
Kinetic Energy	1527.46522309	Eh
Virial Ratio	2.00283232
Dispersion correction	-0.020344499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.69901	16.32513	0.62612
y	-17.63553	16.65182	-0.98371
z	0.05538	0.22938	0.28475
μ [Debye]			3.05101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79149225	Eh
Final Single Point Energy	-1531.81183675
Nuclear Repulsion	1578.91800729	Eh
Dispersion correction	-0.020344499	Eh

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