dimethenamid_CONF94_octanol

Title:	dimethenamid_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265537
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF94_octanol
Cl	0.212206	3.403252	2.326069
S	2.345888	-0.374931	-1.961209
O	-1.062473	-2.644247	-0.859391
O	-1.946496	1.688939	1.484601
N	-0.799626	0.139667	0.302360
C	-2.026426	-0.660525	0.095675
C	0.428372	-0.221462	-0.305114
C	-1.921535	-1.565829	-1.117147
C	-2.425470	-1.428054	1.350534
C	1.390004	-1.093169	0.306210
C	0.806351	0.253706	-1.529440
C	-0.899429	1.290655	1.012194
C	2.475799	-1.257417	-0.491182
C	1.216230	-1.731210	1.643592
C	0.085206	1.200972	-2.422825
C	0.404417	2.063439	1.173792
C	-0.706097	-3.355215	-2.014940
H	-2.825365	0.046325	-0.142672
H	-2.935326	-1.922677	-1.348935
H	-1.589904	-0.992850	-1.993295
H	-2.589321	-0.755575	2.190686
H	-1.673521	-2.157109	1.646077
H	-3.360614	-1.962594	1.174882
H	3.355971	-1.851076	-0.292389
H	0.584250	-2.618335	1.580979
H	2.175098	-2.040749	2.057638
H	0.748453	-1.050581	2.356410
H	-0.114325	0.762954	-3.401940
H	-0.871201	1.488573	-1.988242
H	0.660672	2.113489	-2.588131
H	1.208698	1.425206	1.536392
H	0.719866	2.487861	0.220748
H	-0.211537	-2.716181	-2.756726
H	-1.571781	-3.824198	-2.499025
H	-0.010519	-4.142557	-1.724326

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	1.777579
S2	C13	1.719488
S2	C11	1.718075
O3	C17	1.402773
O3	C8	1.402644
O4	C12	1.215791
N5	C6	1.479211
N5	C7	1.416834
N5	C12	1.355949
C6	C9	1.524142
C6	C8	1.517074
C6	H18	1.093046
C7	C10	1.434687
C7	C11	1.366611
C8	H19	1.099472
C8	H20	1.098144
C9	H23	1.091367
C9	H21	1.088545
C9	H22	1.088253
C10	C14	1.491940
C10	C13	1.357115
C11	C15	1.488455
C12	C16	1.524245
C13	H24	1.080117
C14	H25	1.091013
C14	H27	1.090954
C14	H26	1.089347
C15	H30	1.091409
C15	H28	1.091026
C15	H29	1.089170
C16	H32	1.089924
C16	H31	1.088893
C17	H34	1.097129
C17	H33	1.096905
C17	H35	1.090043

Solvation input


CPCM Dielectric	-0.02703763Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.81298125	Eh
Nuclear Repulsion	1600.26969532	Eh
Electronic Energy	-3132.08267657	Eh
One Electron Energy	-5283.05056180	Eh
Two Electron Energy	2150.96788523	Eh
Potential Energy	-3059.22181181	Eh
Kinetic Energy	1527.40883056	Eh
Virial Ratio	2.00288341
Dispersion correction	-0.021684290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24194	9.08320	0.84126
y	-21.14805	19.44813	-1.69992
z	-8.66826	6.61569	-2.05257
μ [Debye]			7.10363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81298125	Eh
CPCM Dielectric	-0.02703763	Eh
Nuclear Repulsion	1600.26969532	Eh
Dispersion correction	-0.021684290	Eh

Report data

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