diclosulam_CONF81_water

Title:	diclosulam_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430414
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF81_water
Cl	-0.576941	1.694260	1.286751
Cl	-4.794477	-1.428534	0.042689
S	-1.191222	-1.770139	-0.279838
F	4.552681	2.480284	-1.832116
O	3.758681	-0.590443	1.395523
O	-0.855698	-3.058163	0.286082
O	-1.942846	-1.643244	-1.507195
N	2.204031	-0.201450	-0.167362
N	-1.994278	-0.929236	0.886419
N	1.316102	-1.075575	0.318751
N	0.487237	-0.015901	-1.510111
N	4.183207	0.967900	-0.243533
C	0.335969	-0.896053	-0.522385
C	1.701576	0.439035	-1.271345
C	3.441854	0.079307	0.332511
C	-2.730767	0.228765	0.572922
C	2.503498	1.397091	-1.907625
C	-2.194730	1.509873	0.714224
C	-4.057606	0.122408	0.152257
C	3.714497	1.591933	-1.322995
C	5.044882	-0.358445	2.023901
C	-2.937232	2.643160	0.433053
C	-4.809825	1.245416	-0.148419
C	-4.241601	2.500689	-0.010237
C	6.145683	-1.135858	1.349394
H	-1.590866	-1.000791	1.817326
H	2.166724	1.930590	-2.783130
H	5.250042	0.711008	2.043164
H	4.895569	-0.696788	3.046173
H	-2.501579	3.625019	0.553627
H	-5.833985	1.141849	-0.477834
H	-4.826628	3.380253	-0.240556
H	5.937238	-2.205195	1.351266
H	6.317414	-0.811863	0.324177
H	7.068656	-0.975365	1.906926

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	C18	1.725986
Cl2	C19	1.720583
S3	C13	1.776279
S3	O7	1.444800
S3	O6	1.446322
S3	N9	1.646867
F4	C20	1.323225
O5	C21	1.450171
O5	C15	1.295739
N8	C14	1.371663
N8	C15	1.364149
N8	N10	1.337467
N9	C16	1.407715
N9	H26	1.017079
N10	C13	1.303993
N11	C14	1.318558
N11	C13	1.331598
N12	C15	1.292683
N12	C20	1.332045
C14	C17	1.402071
C16	C18	1.395901
C16	C19	1.395984
C17	C20	1.358777
C17	H27	1.079142
C18	C22	1.383729
C19	C23	1.384697
C21	H29	1.087111
C21	C25	1.507015
C21	H28	1.089124
C22	H30	1.080916
C22	C24	1.384985
C23	C24	1.384804
C23	H31	1.080807
C24	H32	1.081174
C25	H34	1.088822
C25	H33	1.089465
C25	H35	1.090174

Solvation input


CPCM Dielectric	-0.04580945Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40450169	Eh
Nuclear Repulsion	2812.65941944	Eh
Electronic Energy	-5232.06392113	Eh
One Electron Energy	-8921.12550377	Eh
Two Electron Energy	3689.06158264	Eh
Potential Energy	-4832.39781291	Eh
Kinetic Energy	2412.99331122	Eh
Virial Ratio	2.00265694
Dispersion correction	-0.019663505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91222	-17.16625	1.74596
y	1.87718	1.19290	3.07008
z	6.87361	-5.10382	1.76979
μ [Debye]			10.04122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40450169	Eh
Final Single Point Energy	-2419.42416519
CPCM Dielectric	-0.04580945	Eh
Nuclear Repulsion	2812.65941944	Eh
Dispersion correction	-0.019663505	Eh

Report data

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