flazasulfuron_CONF125_octanol

Title:	flazasulfuron_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428969
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF125_octanol
S	-1.345084	-0.856654	-1.838263
F	-0.810320	-2.069735	0.923803
F	-0.931790	-0.108150	1.809598
F	-2.039696	-1.742757	2.644359
O	-1.671967	-0.215326	-3.088626
O	-0.873045	-2.225835	-1.838071
O	-1.341075	1.947139	-0.990987
O	3.839710	-1.492477	-0.176791
O	4.917143	2.681802	1.545628
N	-0.174031	0.003328	-1.039896
N	-3.854945	-0.398724	-1.478512
N	0.771567	1.944797	-0.189721
N	2.292753	0.187242	-0.181058
N	2.839362	2.313839	0.678356
C	-2.795842	-0.686722	-0.762937
C	-2.819159	-0.855031	0.622654
C	-4.041067	-0.633300	1.248198
C	-1.641042	-1.199315	1.493486
C	-5.154562	-0.304818	0.497942
C	-0.316955	1.340132	-0.766629
C	-5.019051	-0.217741	-0.874698
C	2.021610	1.447726	0.112213
C	3.516393	-0.245434	0.108154
C	4.052805	1.867203	0.970672
C	4.468177	0.568374	0.698689
C	2.865192	-2.340589	-0.778695
C	4.506567	4.009680	1.861254
H	0.740041	-0.434155	-0.849855
H	-4.136544	-0.716187	2.321412
H	-6.108868	-0.127458	0.971768
H	-5.864706	0.014242	-1.509161
H	0.631002	2.919916	0.042368
H	5.461166	0.216109	0.936846
H	2.534392	-1.956778	-1.744618
H	3.361718	-3.294750	-0.933926
H	2.006641	-2.495935	-0.123983
H	5.372411	4.482846	2.317004
H	3.679002	4.016948	2.570877
H	4.220228	4.568035	0.969990

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	C15	1.813809
S1	N10	1.657807
S1	O6	1.448267
S1	O5	1.442762
F2	C18	1.331266
F3	C18	1.339256
F4	C18	1.333703
O7	C20	1.211452
O8	C26	1.425225
O8	C23	1.319410
O9	C27	1.425290
O9	C24	1.319555
N10	C20	1.371914
N10	H28	1.031036
N11	C21	1.323816
N11	C15	1.310225
N12	C22	1.378714
N12	C20	1.372342
N12	H32	1.012166
N13	C23	1.329717
N13	C22	1.322250
N14	C24	1.325661
N14	C22	1.318859
C15	C16	1.395971
C16	C18	1.504938
C16	C17	1.390514
C17	C19	1.382265
C17	H29	1.080636
C19	C21	1.382059
C19	H30	1.080124
C21	H31	1.082355
C23	C25	1.384524
C24	C25	1.390491
C25	H33	1.080202
C26	H36	1.090821
C26	H34	1.090755
C26	H35	1.086765
C27	H38	1.090175
C27	H39	1.090001
C27	H37	1.086867

Solvation input


CPCM Dielectric	-0.04143665Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1850.43712307	Eh
Nuclear Repulsion	2957.39589620	Eh
Electronic Energy	-4807.83301928	Eh
One Electron Energy	-8426.33591505	Eh
Two Electron Energy	3618.50289577	Eh
Potential Energy	-3694.59556691	Eh
Kinetic Energy	1844.15844384	Eh
Virial Ratio	2.00340463
Dispersion correction	-0.021690122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.85091	-14.69122	0.15970
y	10.30813	-9.52623	0.78190
z	-0.29927	3.27805	2.97878
μ [Debye]			7.83847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43712307	Eh
Final Single Point Energy	-1850.45881319
CPCM Dielectric	-0.04143665	Eh
Nuclear Repulsion	2957.3958962	Eh
Dispersion correction	-0.021690122	Eh

Report data

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