flumetsulam_CONF16_water

Title:	flumetsulam_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430301
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_CONF16_water
S	-0.847837	-1.921170	-0.098063
F	-0.528299	1.290187	1.547875
F	-4.134010	-0.812933	-0.540681
O	-0.685983	-3.225172	0.507919
O	-1.354626	-1.759469	-1.443365
N	2.546236	-0.571422	0.664947
N	-1.834354	-1.065309	0.908987
N	1.536965	-1.385557	0.956300
N	1.096485	-0.218286	-0.941086
N	3.144233	1.006928	-0.992919
C	0.728088	-1.111411	-0.035439
C	2.282364	0.131161	-0.477634
C	-2.311778	0.198589	0.511373
C	3.705871	-0.413437	1.346724
C	4.277012	1.182405	-0.354623
C	4.591541	0.475097	0.840222
C	-1.665690	1.380826	0.853756
C	-3.492391	0.306532	-0.213617
C	-2.160493	2.620731	0.512314
C	-4.016812	1.526651	-0.585572
C	5.264921	2.153590	-0.897518
C	-3.341894	2.679830	-0.212721
H	-1.624419	-1.189398	1.896723
H	3.847410	-1.001466	2.241196
H	5.532432	0.641772	1.343275
H	-1.633023	3.518342	0.804622
H	-4.940061	1.574082	-1.146603
H	5.452799	2.946333	-0.171603
H	4.915625	2.601864	-1.823742
H	6.220609	1.660707	-1.081129
H	-3.745501	3.643421	-0.490363

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	O4	1.447008
S1	O5	1.446658
S1	N7	1.649201
S1	C11	1.772899
F2	C17	1.335543
F3	C18	1.331108
N6	C14	1.354449
N6	N8	1.329034
N6	C12	1.367020
N7	H23	1.017395
N7	C13	1.408357
N8	C11	1.308810
N9	C12	1.320307
N9	C11	1.324230
N10	C15	1.312022
N10	C12	1.332406
C13	C18	1.389644
C13	C17	1.390086
C14	C16	1.352941
C14	H24	1.079765
C15	C16	1.423681
C15	C21	1.487918
C16	H25	1.079870
C17	C19	1.377961
C18	C20	1.379151
C19	C22	1.387399
C19	H26	1.081376
C20	C22	1.387211
C20	H27	1.081385
C21	H28	1.091188
C21	H29	1.086668
C21	H30	1.090865
C22	H31	1.080968

Solvation input


CPCM Dielectric	-0.05553323Eh
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	-1484.89171279	Eh
Nuclear Repulsion	2030.91298864	Eh
Electronic Energy	-3515.80470143	Eh
One Electron Energy	-6073.84310633	Eh
Two Electron Energy	2558.03840490	Eh
Potential Energy	-2964.82645438	Eh
Kinetic Energy	1479.93474159	Eh
Virial Ratio	2.00334945
Dispersion correction	-0.014786767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.44749	-14.35580	3.09168
y	13.34563	-9.91997	3.42566
z	-0.00335	2.66272	2.65936
μ [Debye]			13.53753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.89171279	Eh
Final Single Point Energy	-1484.90649956
CPCM Dielectric	-0.05553323	Eh
Nuclear Repulsion	2030.91298864	Eh
Dispersion correction	-0.014786767	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License