dimethenamid_CONF90_gas

Title:	dimethenamid_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368258
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_CONF90_gas
Cl	-0.351932	3.565430	1.592957
S	3.195825	-0.567376	-1.287616
O	-3.237643	-1.870505	-1.450397
O	-1.968130	1.245660	1.012844
N	-0.391186	-0.173409	0.222922
C	-1.391220	-1.238038	0.031057
C	0.972824	-0.397987	-0.070862
C	-2.148552	-1.007539	-1.284952
C	-0.781878	-2.628151	0.070417
C	1.913931	-0.862836	0.908333
C	1.524533	-0.183352	-1.303995
C	-0.818122	1.028716	0.722790
C	3.154736	-0.992410	0.372285
C	1.572345	-1.151357	2.334607
C	0.871034	0.326115	-2.542338
C	0.278332	2.084050	0.865428
C	-4.372505	-1.521138	-0.702859
H	-2.094521	-1.146044	0.861229
H	-2.466338	0.042090	-1.346208
H	-1.473033	-1.201568	-2.122857
H	-0.339317	-2.854126	1.039342
H	-0.018683	-2.771401	-0.695406
H	-1.568586	-3.359581	-0.108529
H	4.053680	-1.317891	0.872288
H	2.453611	-1.085024	2.970545
H	0.829588	-0.454651	2.724078
H	1.158933	-2.153632	2.454937
H	0.675929	-0.475181	-3.257063
H	-0.082579	0.795856	-2.307327
H	1.490694	1.067722	-3.046222
H	1.101865	1.722260	1.480595
H	0.696711	2.330192	-0.110794
H	-4.239306	-1.657746	0.376092
H	-5.187713	-2.167517	-1.025615
H	-4.669269	-0.478982	-0.870105

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	1.766640
S2	C13	1.713947
S2	C11	1.714923
O3	C17	1.403133
O3	C8	1.399358
O4	C12	1.205701
N5	C12	1.370127
N5	C6	1.473199
N5	C7	1.413247
C6	C9	1.518309
C6	C8	1.535761
C6	H18	1.091916
C7	C11	1.367870
C7	C10	1.435475
C8	H20	1.093644
C8	H19	1.098390
C9	H21	1.088917
C9	H23	1.089000
C9	H22	1.090629
C10	C14	1.494718
C10	C13	1.357842
C11	C15	1.490004
C12	C16	1.528492
C13	H24	1.078907
C14	H25	1.088782
C14	H27	1.090846
C14	H26	1.090310
C15	H29	1.088699
C15	H28	1.091317
C15	H30	1.089889
C16	H31	1.089738
C16	H32	1.090246
C17	H34	1.089285
C17	H33	1.095691
C17	H35	1.096417

Total SCF energy

	Value	Units
Total Energy	-1531.79014998	Eh
Nuclear Repulsion	1564.14101535	Eh
Electronic Energy	-3095.93116533	Eh
One Electron Energy	-5210.42557776	Eh
Two Electron Energy	2114.49441242	Eh
Potential Energy	-3059.24669962	Eh
Kinetic Energy	1527.45654963	Eh
Virial Ratio	2.00283713
Dispersion correction	-0.020353804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.82286	9.94943	1.12658
y	-19.11431	18.14893	-0.96538
z	-4.19824	3.86949	-0.32875
μ [Debye]			3.86253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.79014998	Eh
Final Single Point Energy	-1531.81050378
Nuclear Repulsion	1564.14101535	Eh
Dispersion correction	-0.020353804	Eh

Report data

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