dimethenamid_CONF107_water

Title:	dimethenamid_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368232
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_CONF107_water
Cl	-0.340650	3.547038	1.690669
S	2.778375	-0.490105	-1.652446
O	-2.198553	-1.528242	-1.672122
O	-1.880587	1.118970	1.637795
N	-0.487687	-0.239196	0.484187
C	-1.431272	-1.372096	0.602234
C	0.805745	-0.420591	-0.064440
C	-2.605091	-1.241058	-0.357134
C	-0.738751	-2.718013	0.462295
C	1.917677	-0.867892	0.726640
C	1.117402	-0.161665	-1.370804
C	-0.823176	0.940293	1.058129
C	3.046847	-0.956506	-0.023363
C	1.852467	-1.160771	2.192456
C	0.254797	0.370317	-2.461606
C	0.222458	2.039917	0.935327
C	-3.212486	-1.274374	-2.613987
H	-1.856264	-1.325730	1.607125
H	-3.386551	-1.942245	-0.031475
H	-3.039499	-0.235836	-0.297503
H	-0.230334	-2.846154	-0.491844
H	-1.491689	-3.502638	0.544639
H	-0.016335	-2.882548	1.259905
H	4.031116	-1.260445	0.300961
H	2.619940	-0.609568	2.735597
H	0.888794	-0.883793	2.618083
H	2.007695	-2.220109	2.399313
H	0.775513	1.136795	-3.034833
H	-0.043451	-0.411725	-3.160609
H	-0.648871	0.820499	-2.054928
H	1.153456	1.750512	1.421855
H	0.443526	2.253455	-0.109339
H	-2.828426	-1.526829	-3.601784
H	-3.513889	-0.220677	-2.618272
H	-4.106962	-1.880102	-2.427067

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	1.777370
S2	C11	1.716399
S2	C13	1.715669
O3	C17	1.406989
O3	C8	1.406037
O4	C12	1.219039
N5	C12	1.353941
N5	C6	1.479105
N5	C7	1.416638
C6	C9	1.520086
C6	H18	1.092050
C6	C8	1.521647
C7	C11	1.367757
C7	C10	1.436064
C8	H20	1.096694
C8	H19	1.099271
C9	H21	1.088710
C9	H22	1.090565
C9	H23	1.088641
C10	C14	1.496211
C10	C13	1.358448
C11	C15	1.488940
C12	C16	1.522368
C13	H24	1.079977
C14	H27	1.090451
C14	H26	1.089285
C14	H25	1.089882
C15	H28	1.089598
C15	H29	1.090480
C15	H30	1.088424
C16	H32	1.088943
C16	H31	1.089597
C17	H34	1.095965
C17	H33	1.089485
C17	H35	1.096327

Solvation input


CPCM Dielectric	-0.03183703Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.80513802	Eh
Nuclear Repulsion	1581.85184405	Eh
Electronic Energy	-3113.65698207	Eh
One Electron Energy	-5246.48953512	Eh
Two Electron Energy	2132.83255306	Eh
Potential Energy	-3059.20969343	Eh
Kinetic Energy	1527.40455541	Eh
Virial Ratio	2.00288109
Dispersion correction	-0.020694956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.38369	9.33362	0.94993
y	-19.69396	18.14924	-1.54472
z	-6.69802	5.66662	-1.03140
μ [Debye]			5.30275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80513802	Eh
Final Single Point Energy	-1531.82583297
CPCM Dielectric	-0.03183703	Eh
Nuclear Repulsion	1581.85184405	Eh
Dispersion correction	-0.020694956	Eh

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