methiozolin_CONF225_water

Title:	methiozolin_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374883
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_CONF225_water
S	2.868250	0.200075	-1.137897
F	-4.594161	-1.232176	-0.339131
F	0.019918	-2.011821	-0.422724
O	-0.219605	2.356710	1.956242
O	-1.363567	-0.076513	1.321808
N	1.026294	1.788468	1.957715
C	-0.870952	2.164312	0.673018
C	0.264125	1.676622	-0.228739
C	-1.952186	1.112917	0.848582
C	1.324081	1.381835	0.783098
C	-1.476654	3.481297	0.235880
C	2.584309	0.744470	0.477408
C	3.667043	0.488887	1.290406
C	-2.157464	-1.229985	1.147857
C	-2.282297	-1.612196	-0.303484
C	4.715801	-0.145907	0.573112
C	3.766263	0.825257	2.741725
C	4.426327	-0.361605	-0.739984
C	-3.480511	-1.577265	-1.001643
C	-1.164461	-1.966579	-1.049717
C	-3.587779	-1.874197	-2.346989
C	-1.209423	-2.272668	-2.393584
C	-2.437871	-2.221070	-3.037755
H	0.605504	2.452332	-0.920438
H	-0.012413	0.809574	-0.831353
H	-2.438233	0.969879	-0.124539
H	-2.721175	1.470349	1.546787
H	-1.963525	3.367141	-0.732786
H	-2.224661	3.834496	0.946743
H	-0.706775	4.246208	0.134774
H	-3.146946	-1.097462	1.594347
H	-1.666077	-2.028520	1.705357
H	5.654298	-0.429846	1.028884
H	3.686791	1.899093	2.914671
H	2.974065	0.352481	3.322897
H	4.721869	0.491590	3.143393
H	5.051323	-0.822765	-1.489604
H	-4.548335	-1.829496	-2.842100
H	-0.307183	-2.544317	-2.924742
H	-2.498111	-2.453852	-4.091871

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	C18	1.703356
S1	C12	1.728062
F2	C19	1.340979
F3	C20	1.340866
O4	N6	1.369367
O4	C7	1.451872
O5	C14	1.411038
O5	C9	1.408957
N6	C10	1.278183
C7	C9	1.518328
C7	C11	1.514072
C7	C8	1.529512
C8	C10	1.494731
C8	H24	1.093944
C8	H25	1.091508
C9	H27	1.098450
C9	H26	1.097117
C10	C12	1.444941
C11	H30	1.089966
C11	H28	1.090132
C11	H29	1.090683
C12	C13	1.377897
C13	C16	1.420341
C13	C17	1.493089
C14	H31	1.093613
C14	C15	1.506008
C14	H32	1.090837
C15	C20	1.389967
C15	C19	1.387214
C16	H33	1.081261
C16	C18	1.361816
C17	H36	1.088969
C17	H34	1.090573
C17	H35	1.090347
C18	H37	1.079453
C19	C21	1.381894
C20	C22	1.379018
C21	H38	1.081573
C21	C23	1.385557
C22	C23	1.388057
C22	H39	1.081646
C23	H40	1.081192

Solvation input


CPCM Dielectric	-0.03519142Eh
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	-1461.18540861	Eh
Nuclear Repulsion	2154.45661459	Eh
Electronic Energy	-3615.64202320	Eh
One Electron Energy	-6287.80245105	Eh
Two Electron Energy	2672.16042784	Eh
Potential Energy	-2917.33338992	Eh
Kinetic Energy	1456.14798131	Eh
Virial Ratio	2.00345942
Dispersion correction	-0.020880713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.73209	-5.29511	-0.56302
y	11.25901	-11.86795	-0.60894
z	2.89271	-5.49520	-2.60249
μ [Debye]			6.94277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18540861	Eh
Final Single Point Energy	-1461.20628932
CPCM Dielectric	-0.03519142	Eh
Nuclear Repulsion	2154.45661459	Eh
Dispersion correction	-0.020880713	Eh

Report data

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