flumetsulam_CONF13_octanol

Title:	flumetsulam_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430315
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_octanol
S	-0.823131	-1.809816	-0.637491
F	-0.515150	1.784695	-0.751657
F	-4.139769	-0.981716	0.248474
O	-1.352730	-2.294353	0.617036
O	-0.590082	-2.674333	-1.771490
N	2.147889	-0.001695	0.763566
N	-1.826228	-0.612484	-1.170711
N	0.964477	-0.585410	0.948184
N	1.604023	-0.751585	-1.219436
N	3.689285	0.403707	-0.986326
C	0.711556	-1.004939	-0.268719
C	2.539207	-0.102791	-0.547833
C	-2.291402	0.354030	-0.257784
C	2.915896	0.616316	1.690427
C	4.452100	1.015742	-0.113874
C	4.088248	1.138786	1.258291
C	-1.626069	1.556731	-0.047138
C	-3.462015	0.142346	0.461481
C	-2.078536	2.509524	0.839268
C	-3.943963	1.065344	1.366729
C	5.737193	1.602956	-0.583637
C	-3.241122	2.246703	1.548826
H	-1.637276	-0.308080	-2.122160
H	2.547486	0.654362	2.705228
H	4.739651	1.646326	1.954573
H	-1.533345	3.434251	0.971736
H	-4.856362	0.866514	1.912725
H	5.892457	1.409261	-1.642213
H	6.577038	1.190978	-0.021729
H	5.745091	2.682075	-0.419522
H	-3.609325	2.980178	2.252991

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	1.445368
S1	O5	1.444872
S1	N7	1.650494
S1	C11	1.771746
F2	C17	1.335086
F3	C18	1.329751
N6	C14	1.353087
N6	N8	1.332393
N6	C12	1.372267
N7	C13	1.408535
N7	H23	1.016671
N8	C11	1.311803
N9	C11	1.328363
N9	C12	1.321572
N10	C12	1.330975
N10	C15	1.310590
C13	C17	1.390514
C13	C18	1.390139
C14	H24	1.080275
C14	C16	1.354299
C15	C16	1.424909
C15	C21	1.488946
C16	H25	1.080153
C17	C19	1.377772
C18	C20	1.379737
C19	H26	1.081620
C19	C22	1.387139
C20	H27	1.081719
C20	C22	1.386634
C21	H30	1.091556
C21	H28	1.087294
C21	H29	1.091241
C22	H31	1.081391

Solvation input


CPCM Dielectric	-0.04630422Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1484.88956761	Eh
Nuclear Repulsion	2038.58695444	Eh
Electronic Energy	-3523.47652205	Eh
One Electron Energy	-6088.77567961	Eh
Two Electron Energy	2565.29915756	Eh
Potential Energy	-2964.77514332	Eh
Kinetic Energy	1479.88557571	Eh
Virial Ratio	2.00338134
Dispersion correction	-0.015104496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.23278	-15.17259	2.06018
y	12.78986	-8.36581	4.42405
z	5.74379	-3.40038	2.34341
μ [Debye]			13.76053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.88956761	Eh
Final Single Point Energy	-1484.9046721
CPCM Dielectric	-0.04630422	Eh
Nuclear Repulsion	2038.58695444	Eh
Dispersion correction	-0.015104496	Eh

Report data

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