flumetsulam_CONF12_water

Title:	flumetsulam_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430305
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9F2N5O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
flumetsulam_CONF12_water
S	-0.807597	-1.935026	-0.087241
F	-0.329365	1.382402	1.104288
F	-4.198643	-0.847939	-0.252549
O	-0.571681	-3.174271	0.618977
O	-1.414230	-1.898949	-1.400739
N	2.174692	0.176962	-0.846573
N	-1.735936	-1.001123	0.910279
N	1.006464	-0.333180	-1.227067
N	1.604576	-1.137866	0.811244
N	3.647413	0.074448	1.004407
C	0.741609	-1.089324	-0.192687
C	2.529267	-0.300898	0.385738
C	-2.240470	0.223810	0.427539
C	2.949244	1.064494	-1.515034
C	4.410562	0.945068	0.387998
C	4.085834	1.462430	-0.898241
C	-1.539207	1.419131	0.539144
C	-3.500966	0.280999	-0.154255
C	-2.048502	2.621732	0.100489
C	-4.046816	1.461822	-0.612680
C	5.651991	1.411955	1.061027
C	-3.309389	2.628917	-0.478398
H	-1.431855	-1.014744	1.881809
H	2.610532	1.399240	-2.484151
H	4.738647	2.174697	-1.380267
H	-1.471755	3.529945	0.208979
H	-5.032829	1.469454	-1.056570
H	6.526377	1.183890	0.449882
H	5.773834	0.949561	2.036916
H	5.626830	2.495647	1.185362
H	-3.725809	3.562660	-0.829297

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O5	1.447267
S1	O4	1.445728
S1	N7	1.651979
S1	C11	1.768154
F2	C17	1.335835
F3	C18	1.330758
N6	C12	1.368453
N6	N8	1.330330
N6	C14	1.354431
N7	C13	1.409983
N7	H23	1.018097
N8	C11	1.308375
N9	C12	1.317810
N9	C11	1.324744
N10	C12	1.331873
N10	C15	1.311616
C13	C18	1.389462
C13	C17	1.390330
C14	C16	1.353005
C14	H24	1.079800
C15	C16	1.423911
C15	C21	1.487312
C16	H25	1.079740
C17	C19	1.377697
C18	C20	1.379293
C19	C22	1.387443
C19	H26	1.081322
C20	C22	1.387062
C20	H27	1.081350
C21	H29	1.086744
C21	H28	1.090900
C21	H30	1.091091
C22	H31	1.080931

Solvation input


CPCM Dielectric	-0.05463956Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-1484.89165338	Eh
Nuclear Repulsion	2042.86228115	Eh
Electronic Energy	-3527.75393453	Eh
One Electron Energy	-6097.41537988	Eh
Two Electron Energy	2569.66144535	Eh
Potential Energy	-2964.84095936	Eh
Kinetic Energy	1479.94930598	Eh
Virial Ratio	2.00333954
Dispersion correction	-0.015181574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.83411	-14.55650	2.27761
y	14.30275	-9.10206	5.20070
z	-0.75472	0.10703	-0.64769
μ [Debye]			14.52483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.89165338	Eh
Final Single Point Energy	-1484.90683495
CPCM Dielectric	-0.05463956	Eh
Nuclear Repulsion	2042.86228115	Eh
Dispersion correction	-0.015181574	Eh

Report data

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