flumetsulam_CONF13_water

Title:	flumetsulam_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430304
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_CONF13_water
S	-0.820602	-1.816513	-0.635837
F	-0.502818	1.758848	-0.789895
F	-4.131218	-0.977608	0.282283
O	-1.355850	-2.307854	0.615905
O	-0.580511	-2.691689	-1.762579
N	2.139283	-0.026598	0.777208
N	-1.836309	-0.631933	-1.177971
N	0.964617	-0.623951	0.961332
N	1.579934	-0.727166	-1.222715
N	3.647620	0.435423	-0.987248
C	0.707466	-1.002307	-0.265079
C	2.507635	-0.087549	-0.538265
C	-2.283941	0.345180	-0.264589
C	2.919301	0.575411	1.707304
C	4.422335	1.028790	-0.110748
C	4.079786	1.115602	1.268748
C	-1.610184	1.546556	-0.074090
C	-3.447303	0.148388	0.469925
C	-2.048592	2.512184	0.805075
C	-3.914972	1.083622	1.369507
C	5.698159	1.634971	-0.577262
C	-3.205161	2.264069	1.529722
H	-1.622550	-0.313389	-2.120128
H	2.569065	0.587133	2.728685
H	4.739863	1.610455	1.965490
H	-1.495961	3.434257	0.921682
H	-4.822649	0.895697	1.926554
H	5.854474	1.463940	-1.638988
H	6.542033	1.221864	-0.023193
H	5.694496	2.710310	-0.391568
H	-3.562273	3.007511	2.228538

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	1.447330
S1	O5	1.446763
S1	N7	1.651908
S1	C11	1.770702
F2	C17	1.335554
F3	C18	1.330720
N6	C14	1.354962
N6	N8	1.330629
N6	C12	1.367431
N7	C13	1.410458
N7	H23	1.017263
N8	C11	1.308955
N9	C11	1.324375
N9	C12	1.318412
N10	C12	1.332160
N10	C15	1.311686
C13	C17	1.390519
C13	C18	1.389838
C14	H24	1.079825
C14	C16	1.353094
C15	C16	1.424038
C15	C21	1.487554
C16	H25	1.079829
C17	C19	1.377523
C18	C20	1.379357
C19	H26	1.081303
C19	C22	1.387201
C20	H27	1.081432
C20	C22	1.386707
C21	H28	1.086714
C21	H30	1.091261
C21	H29	1.090767
C22	H31	1.081008

Solvation input


CPCM Dielectric	-0.05521859Eh
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	-1484.89225433	Eh
Nuclear Repulsion	2041.66275924	Eh
Electronic Energy	-3526.55501357	Eh
One Electron Energy	-6095.00657181	Eh
Two Electron Energy	2568.45155825	Eh
Potential Energy	-2964.82932429	Eh
Kinetic Energy	1479.93706996	Eh
Virial Ratio	2.00334824
Dispersion correction	-0.015138997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.24798	-15.00920	2.23879
y	12.89094	-8.22791	4.66303
z	5.75307	-3.27692	2.47615
μ [Debye]			14.57658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.89225433	Eh
Final Single Point Energy	-1484.90739333
CPCM Dielectric	-0.05521859	Eh
Nuclear Repulsion	2041.66275924	Eh
Dispersion correction	-0.015138997	Eh

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