dimethenamid_CONF14_water

Title:	dimethenamid_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368225
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_CONF14_water
Cl	-0.524380	3.517900	1.374383
S	3.060577	-0.546538	-1.441149
O	-2.632856	-0.599469	-1.589121
O	-2.034402	1.080922	1.098840
N	-0.413585	-0.320071	0.349550
C	-1.314656	-1.486703	0.295132
C	0.939543	-0.467716	-0.050780
C	-1.884785	-1.689880	-1.105722
C	-0.633691	-2.767345	0.747640
C	1.988570	-0.819158	0.867561
C	1.369557	-0.269637	-1.335053
C	-0.885088	0.886943	0.741765
C	3.186195	-0.902967	0.232563
C	1.806593	-1.021927	2.337274
C	0.609133	0.189208	-2.529986
C	0.144178	2.009737	0.712306
C	-3.965839	-0.575557	-1.127296
H	-2.128204	-1.284422	0.991897
H	-1.066084	-1.860029	-1.810286
H	-2.492618	-2.604183	-1.098834
H	-1.362995	-3.577291	0.727155
H	-0.268721	-2.689555	1.769214
H	0.194415	-3.056203	0.099419
H	4.145398	-1.142363	0.667240
H	0.935836	-0.484512	2.712136
H	1.672012	-2.074592	2.588769
H	2.677811	-0.667592	2.886543
H	1.106831	1.032381	-3.010105
H	0.509708	-0.598952	-3.277470
H	-0.390035	0.516604	-2.252708
H	1.027906	1.756108	1.295664
H	0.463734	2.208646	-0.309966
H	-4.516294	-1.468250	-1.443462
H	-4.450550	0.297764	-1.562420
H	-4.043013	-0.499940	-0.038921

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	1.777603
S2	C11	1.716822
S2	C13	1.715848
O3	C17	1.410921
O3	C8	1.407935
O4	C12	1.219038
N5	C12	1.353895
N5	C6	1.475100
N5	C7	1.418809
C6	C9	1.519382
C6	H18	1.090073
C6	C8	1.526014
C7	C11	1.368760
C7	C10	1.437818
C8	H19	1.093450
C8	H20	1.097934
C9	H22	1.087597
C9	H21	1.090099
C9	H23	1.090591
C10	C14	1.494753
C10	C13	1.358143
C11	C15	1.488841
C12	C16	1.523457
C13	H24	1.079965
C14	H27	1.089160
C14	H26	1.090626
C14	H25	1.089750
C15	H28	1.090485
C15	H29	1.090786
C15	H30	1.087386
C16	H31	1.088857
C16	H32	1.089367
C17	H34	1.089480
C17	H35	1.093725
C17	H33	1.095382

Solvation input


CPCM Dielectric	-0.03490847Eh
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	-1531.80639626	Eh
Nuclear Repulsion	1587.19345010	Eh
Electronic Energy	-3118.99984636	Eh
One Electron Energy	-5257.13009533	Eh
Two Electron Energy	2138.13024897	Eh
Potential Energy	-3059.20673929	Eh
Kinetic Energy	1527.40034303	Eh
Virial Ratio	2.00288467
Dispersion correction	-0.020818332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.36170	8.88200	1.52030
y	-20.51790	18.19826	-2.31964
z	-2.57863	2.18134	-0.39730
μ [Debye]			7.12152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80639626	Eh
Final Single Point Energy	-1531.8272146
CPCM Dielectric	-0.03490847	Eh
Nuclear Repulsion	1587.1934501	Eh
Dispersion correction	-0.020818332	Eh

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