diclosulam_CONF80_water

Title:	diclosulam_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430415
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_CONF80_water
Cl	-4.735098	-1.525425	0.487477
Cl	-0.544510	1.823205	1.039764
S	-1.147062	-1.860548	0.069033
F	4.376950	2.156379	-2.537081
O	3.785904	-0.177399	1.298887
O	-0.753863	-3.024129	0.832666
O	-1.956459	-1.955041	-1.124990
N	2.186060	-0.191613	-0.263289
N	-1.913185	-0.848678	1.113153
N	1.350286	-0.978007	0.422770
N	0.425903	-0.346249	-1.552164
N	4.110172	1.010412	-0.646682
C	0.340397	-1.010799	-0.401161
C	1.626531	0.189541	-1.456070
C	3.420316	0.238116	0.127366
C	-2.692845	0.230950	0.660046
C	2.370869	1.019481	-2.305259
C	-4.034811	0.037604	0.328038
C	-2.182625	1.527891	0.582931
C	3.588697	1.373788	-1.818107
C	5.072884	0.222057	1.831000
C	-4.828776	1.089797	-0.096382
C	-2.966077	2.592815	0.174869
C	-4.286495	2.361894	-0.173418
C	6.181060	-0.671106	1.335219
H	-1.490773	-0.780332	2.035347
H	1.989178	1.345558	-3.260473
H	5.253572	1.270097	1.596036
H	4.946896	0.129591	2.906944
H	-5.864751	0.919775	-0.353405
H	-2.550261	3.589265	0.126658
H	-4.904538	3.187212	-0.498444
H	5.995305	-1.714340	1.588091
H	6.331443	-0.590283	0.259684
H	7.108012	-0.369769	1.823724

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	1.720140
Cl2	C19	1.726073
S3	C13	1.776426
S3	O7	1.445594
S3	O6	1.446258
S3	N9	1.643476
F4	C20	1.323146
O5	C21	1.448802
O5	C15	1.295673
N8	C14	1.371524
N8	N10	1.337016
N8	C15	1.364062
N9	C16	1.406688
N9	H26	1.016634
N10	C13	1.303769
N11	C14	1.318261
N11	C13	1.331821
N12	C15	1.292862
N12	C20	1.332747
C14	C17	1.401414
C16	C19	1.395825
C16	C18	1.395881
C17	C20	1.358659
C17	H27	1.079096
C18	C22	1.384783
C19	C23	1.383609
C21	H28	1.089148
C21	C25	1.507180
C21	H29	1.087234
C22	C24	1.385003
C22	H30	1.080839
C23	H31	1.080805
C23	C24	1.384966
C24	H32	1.081096
C25	H33	1.089397
C25	H35	1.090267
C25	H34	1.089001

Solvation input


CPCM Dielectric	-0.04576363Eh
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	-2419.40444700	Eh
Nuclear Repulsion	2814.02965459	Eh
Electronic Energy	-5233.43410159	Eh
One Electron Energy	-8923.88439273	Eh
Two Electron Energy	3690.45029114	Eh
Potential Energy	-4832.40409097	Eh
Kinetic Energy	2412.99964397	Eh
Virial Ratio	2.00265429
Dispersion correction	-0.019664434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.90347	-17.21573	1.68774
y	4.01318	-0.60767	3.40550
z	6.10476	-4.90109	1.20367
μ [Debye]			10.13370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.404447	Eh
Final Single Point Energy	-2419.42411143
CPCM Dielectric	-0.04576363	Eh
Nuclear Repulsion	2814.02965459	Eh
Dispersion correction	-0.019664434	Eh

Report data

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