methiozolin_CONF101_water

Title:	methiozolin_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374930
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17F2NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
methiozolin_CONF101_water
S	2.756725	-0.048504	-0.611077
F	-0.715939	-1.865490	1.174210
F	-2.893390	-0.457873	-2.720672
O	-0.579453	2.745550	1.559927
O	-2.231212	0.705954	0.783826
N	0.409052	1.853168	1.888442
C	-0.918327	2.634779	0.152228
C	0.239267	1.821217	-0.422136
C	-2.254066	1.911034	0.048126
C	0.868419	1.303604	0.830171
C	-1.035042	4.024252	-0.438507
C	1.900864	0.293927	0.851643
C	2.318496	-0.518853	1.881108
C	-2.837398	-0.404454	0.153964
C	-1.856657	-1.131234	-0.726158
C	3.331949	-1.418355	1.453349
C	1.781545	-0.500427	3.273685
C	3.665908	-1.278289	0.140832
C	-0.788462	-1.820434	-0.164131
C	-1.890306	-1.109648	-2.112008
C	0.187784	-2.454590	-0.900838
C	-0.940433	-1.727172	-2.904305
C	0.101630	-2.398235	-2.284680
H	0.946813	2.447044	-0.975320
H	-0.083966	1.025498	-1.095077
H	-2.462205	1.741284	-1.013509
H	-3.052720	2.557489	0.432687
H	-1.814718	4.606415	0.054008
H	-0.092321	4.564405	-0.355505
H	-1.288713	3.956742	-1.496910
H	-3.722909	-0.108417	-0.412634
H	-3.186275	-1.068137	0.946334
H	3.788975	-2.147795	2.107738
H	0.692349	-0.467848	3.287676
H	2.102781	-1.387515	3.817263
H	2.130917	0.371041	3.828676
H	4.403256	-1.833489	-0.418741
H	0.998980	-2.972831	-0.407158
H	-1.016307	-1.680337	-3.982259
H	0.857437	-2.883328	-2.886848

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	C12	1.728961
S1	C18	1.704216
F2	C19	1.341062
F3	C20	1.342185
O4	C7	1.452144
O4	N6	1.371645
O5	C9	1.412089
O5	C14	1.413221
N6	C10	1.277880
C7	C9	1.522775
C7	C11	1.514340
C7	C8	1.527024
C8	H25	1.091099
C8	H24	1.094666
C8	C10	1.493997
C9	H27	1.097105
C9	H26	1.095083
C10	C12	1.444248
C11	H29	1.089669
C11	H30	1.090469
C11	H28	1.090587
C12	C13	1.376527
C13	C17	1.492624
C13	C16	1.420975
C14	H31	1.092154
C14	H32	1.090890
C14	C15	1.504884
C15	C20	1.386426
C15	C19	1.389932
C16	C18	1.361561
C16	H33	1.081286
C17	H36	1.090657
C17	H34	1.089773
C17	H35	1.088850
C18	H37	1.079375
C19	C21	1.377660
C20	C22	1.382508
C21	H38	1.081819
C21	C23	1.387666
C22	H39	1.081635
C22	C23	1.385697
C23	H40	1.081280

Solvation input


CPCM Dielectric	-0.03584531Eh
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	-1461.18328523	Eh
Nuclear Repulsion	2256.09316344	Eh
Electronic Energy	-3717.27644868	Eh
One Electron Energy	-6490.88309534	Eh
Two Electron Energy	2773.60664666	Eh
Potential Energy	-2917.33664857	Eh
Kinetic Energy	1456.15336334	Eh
Virial Ratio	2.00345425
Dispersion correction	-0.025273011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38008	-1.94867	0.43141
y	8.14588	-9.20538	-1.05950
z	2.73746	-5.32674	-2.58928
μ [Debye]			7.19514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18328523	Eh
Final Single Point Energy	-1461.20855824
CPCM Dielectric	-0.03584531	Eh
Nuclear Repulsion	2256.09316344	Eh
Dispersion correction	-0.025273011	Eh

Report data

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