flumetsulam_CONF9_water

Title:	flumetsulam_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430299
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_CONF9_water
S	-0.793858	-2.019504	0.017564
F	-4.003748	-0.785550	-0.711158
F	-0.401249	1.267074	1.443161
O	-0.563921	-3.212362	0.803682
O	-1.331890	-2.080043	-1.323618
N	2.540256	-0.405084	0.466019
N	-1.800153	-1.055860	0.910094
N	1.654517	-1.329376	0.827684
N	0.913390	-0.178005	-0.985076
N	2.782419	1.292642	-1.165724
C	0.728969	-1.123135	-0.074579
C	2.089924	0.294751	-0.618660
C	-2.181036	0.194621	0.378198
C	3.733702	-0.129882	1.044605
C	3.935240	1.593796	-0.616556
C	4.449746	0.883676	0.505505
C	-3.298163	0.310321	-0.440671
C	-1.477320	1.361548	0.657170
C	-3.696857	1.520290	-0.970731
C	-1.849092	2.590968	0.160245
C	4.728773	2.717460	-1.182621
C	-2.964255	2.656552	-0.662121
H	-1.595509	-1.079356	1.906755
H	4.032437	-0.727196	1.893310
H	5.405685	1.151443	0.930150
H	-4.569556	1.572991	-1.607211
H	-1.275656	3.474468	0.405215
H	5.706846	2.363664	-1.512111
H	4.908333	3.474791	-0.418089
H	4.220593	3.180793	-2.024048
H	-3.268121	3.611006	-1.068577

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	1.446345
S1	O4	1.446984
S1	N7	1.654645
S1	C11	1.769455
F2	C17	1.331145
F3	C18	1.335903
N6	C14	1.354552
N6	N8	1.330282
N6	C12	1.367149
N7	C13	1.411272
N7	H23	1.017725
N8	C11	1.308913
N9	C12	1.319845
N9	C11	1.325250
N10	C15	1.311974
N10	C12	1.332147
C13	C17	1.389930
C13	C18	1.390957
C14	C16	1.353014
C14	H24	1.079966
C15	C16	1.424081
C15	C21	1.487530
C16	H25	1.079742
C17	C19	1.379835
C18	C20	1.377179
C19	C22	1.386736
C19	H26	1.081429
C20	C22	1.387147
C20	H27	1.081393
C21	H28	1.091037
C21	H30	1.086703
C21	H29	1.091009
C22	H31	1.080983

Solvation input


CPCM Dielectric	-0.05481206Eh
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	-1484.89087296	Eh
Nuclear Repulsion	2054.03646984	Eh
Electronic Energy	-3538.92734280	Eh
One Electron Energy	-6120.09331102	Eh
Two Electron Energy	2581.16596823	Eh
Potential Energy	-2964.82487395	Eh
Kinetic Energy	1479.93400099	Eh
Virial Ratio	2.00334939
Dispersion correction	-0.015413687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63371	-13.38319	3.25051
y	15.33204	-11.39800	3.93404
z	-1.75311	3.74418	1.99107
μ [Debye]			13.92360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.89087296	Eh
Final Single Point Energy	-1484.90628665
CPCM Dielectric	-0.05481206	Eh
Nuclear Repulsion	2054.03646984	Eh
Dispersion correction	-0.015413687	Eh

Report data

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