diclosulam_CONF65_water

Title:	diclosulam_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430427
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_CONF65_water
Cl	-4.548277	-1.485250	1.105079
Cl	-0.836980	1.928991	-0.800007
S	-1.205108	-1.851474	-0.220100
F	4.846598	1.374257	-2.727801
O	3.318576	0.477171	1.434504
O	-1.277851	-2.005746	1.215917
O	-1.377867	-2.970678	-1.119787
N	2.131397	-0.172723	-0.343859
N	-2.302220	-0.701060	-0.647570
N	1.132436	-0.705802	0.368963
N	0.756278	-0.944748	-1.858229
N	4.112324	0.947136	-0.674522
C	0.368009	-1.128562	-0.596800
C	1.897458	-0.308475	-1.688267
C	3.244897	0.445756	0.142220
C	-2.699724	0.291208	0.267642
C	2.840709	0.219838	-2.581642
C	-3.747510	0.037442	1.154040
C	-2.107711	1.554287	0.305546
C	3.897366	0.831052	-1.984134
C	4.476825	1.076435	2.068898
C	-4.175530	0.993413	2.058939
C	-2.529836	2.526133	1.195963
C	-3.559044	2.233544	2.075474
C	5.659880	0.143010	2.073896
H	-2.361985	-0.495301	-1.641537
H	2.714871	0.148395	-3.651039
H	4.701757	2.026235	1.585255
H	4.134519	1.279193	3.080406
H	-4.986549	0.775454	2.739272
H	-2.057131	3.498059	1.206840
H	-3.890592	2.985600	2.777968
H	6.458020	0.606178	2.654228
H	5.414687	-0.808027	2.545517
H	6.046370	-0.048647	1.074350

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	1.721109
Cl2	C19	1.725517
S3	O6	1.446111
S3	O7	1.446340
S3	C13	1.771779
S3	N9	1.646158
F4	C20	1.322556
O5	C15	1.294764
O5	C21	1.450212
N8	C15	1.363331
N8	N10	1.337988
N8	C14	1.371346
N9	C16	1.407202
N9	H26	1.016798
N10	C13	1.302218
N11	C14	1.317582
N11	C13	1.332570
N12	C15	1.292625
N12	C20	1.332203
C14	C17	1.402482
C16	C19	1.395451
C16	C18	1.395691
C17	H27	1.079143
C17	C20	1.359089
C18	C22	1.384169
C19	C23	1.384022
C21	H28	1.089323
C21	H29	1.086937
C21	C25	1.506959
C22	H30	1.080792
C22	C24	1.385010
C23	H31	1.080837
C23	C24	1.385069
C24	H32	1.081208
C25	H35	1.088669
C25	H34	1.089503
C25	H33	1.090109

Solvation input


CPCM Dielectric	-0.04561915Eh
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	-2419.40478199	Eh
Nuclear Repulsion	2819.92350380	Eh
Electronic Energy	-5239.32828578	Eh
One Electron Energy	-8935.69656343	Eh
Two Electron Energy	3696.36827764	Eh
Potential Energy	-4832.41341807	Eh
Kinetic Energy	2413.00863609	Eh
Virial Ratio	2.00265069
Dispersion correction	-0.019694282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.78924	-16.31520	1.47404
y	7.38124	-3.70133	3.67991
z	13.75529	-13.12799	0.62731
μ [Debye]			10.20145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40478199	Eh
Final Single Point Energy	-2419.42447627
CPCM Dielectric	-0.04561915	Eh
Nuclear Repulsion	2819.9235038	Eh
Dispersion correction	-0.019694282	Eh

Report data

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