diclosulam_CONF87_water

Title:	diclosulam_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430412
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_CONF87_water
Cl	-4.507111	-0.260190	1.818662
Cl	-0.784800	-0.148340	-2.086328
S	-0.971129	-1.267454	1.568169
F	4.127200	3.235503	-1.091175
O	3.890941	-1.267797	-0.732311
O	-1.467746	-0.449888	2.650140
O	-0.591685	-2.649564	1.762973
N	2.197950	-0.009407	0.015900
N	-2.099488	-1.271160	0.360214
N	1.450615	-1.038059	0.434215
N	0.421296	0.940104	0.864387
N	4.026908	1.018175	-0.931256
C	0.424770	-0.392228	0.912618
C	1.570494	1.183787	0.268012
C	3.425114	-0.069888	-0.576439
C	-2.636068	-0.059199	-0.121595
C	2.214557	2.369077	-0.112774
C	-3.742892	0.526072	0.494005
C	-2.115016	0.570934	-1.254051
C	3.426474	2.185089	-0.697754
C	5.181106	-1.438002	-1.370882
C	-4.274720	1.718531	0.030261
C	-2.647152	1.749744	-1.742053
C	-3.719883	2.326498	-1.082593
C	5.515709	-2.903365	-1.320398
H	-1.940689	-2.002171	-0.328558
H	1.770108	3.338107	0.054723
H	5.110388	-1.076051	-2.396816
H	5.921825	-0.841668	-0.838571
H	-5.126370	2.161314	0.527287
H	-2.226862	2.214333	-2.622752
H	-4.137326	3.253757	-1.449622
H	6.477247	-3.054646	-1.809672
H	5.602712	-3.261656	-0.295159
H	4.775613	-3.506697	-1.845117

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	1.719580
Cl2	C19	1.726127
S3	C13	1.773218
S3	O6	1.444197
S3	O7	1.446428
S3	N9	1.652986
F4	C20	1.322561
O5	C21	1.449575
O5	C15	1.294711
N8	C14	1.371486
N8	C15	1.363985
N8	N10	1.338515
N9	H26	1.016858
N9	C16	1.410286
N10	C13	1.303198
N11	C13	1.333209
N11	C14	1.317460
N12	C20	1.332941
N12	C15	1.293032
C14	C17	1.401687
C16	C18	1.395193
C16	C19	1.396789
C17	H27	1.079171
C17	C20	1.358233
C18	C22	1.385589
C19	C23	1.382356
C21	H29	1.089786
C21	C25	1.503927
C21	H28	1.090206
C22	C24	1.384165
C22	H30	1.080925
C23	C24	1.385021
C23	H31	1.080795
C24	H32	1.081100
C25	H34	1.089521
C25	H33	1.089417
C25	H35	1.089533

Solvation input


CPCM Dielectric	-0.04523689Eh
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	-2419.40538436	Eh
Nuclear Repulsion	2830.50059553	Eh
Electronic Energy	-5249.90597989	Eh
One Electron Energy	-8956.74450266	Eh
Two Electron Energy	3706.83852277	Eh
Potential Energy	-4832.41492478	Eh
Kinetic Energy	2413.00954041	Eh
Virial Ratio	2.00265057
Dispersion correction	-0.019768237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.29254	-16.83247	1.46007
y	-5.39691	6.86402	1.46710
z	-8.93066	5.51777	-3.41289
μ [Debye]			10.14557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40538436	Eh
Final Single Point Energy	-2419.4251526
CPCM Dielectric	-0.04523689	Eh
Nuclear Repulsion	2830.50059553	Eh
Dispersion correction	-0.019768237	Eh

Report data

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