methiozolin_CONF105_gas

Title:	methiozolin_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375113
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_CONF105_gas
S	3.073723	2.621863	1.863066
F	-3.959699	0.379202	1.034604
F	-3.106930	-1.889365	-2.966402
O	1.480930	-1.179057	-0.740308
O	-1.570072	0.756759	-0.846449
N	2.641447	-0.539729	-0.440893
C	0.346816	-0.500431	-0.154204
C	0.968103	0.651573	0.642515
C	-0.495035	-0.012290	-1.330113
C	2.418558	0.466470	0.311502
C	-0.407779	-1.483983	0.720401
C	3.476703	1.317871	0.805346
C	4.831701	1.256732	0.574559
C	-2.800923	0.556375	-1.491869
C	-3.496830	-0.685577	-0.992505
C	5.521312	2.282217	1.272708
C	5.510458	0.251168	-0.296065
C	4.706822	3.087437	2.007569
C	-4.025790	-0.728809	0.292253
C	-3.596287	-1.861738	-1.720875
C	-4.611776	-1.851855	0.837618
C	-4.175485	-3.015527	-1.225540
C	-4.680331	-3.000477	0.063368
H	0.789575	0.561864	1.717877
H	0.596054	1.633702	0.342073
H	-0.833629	-0.883225	-1.903469
H	0.127784	0.593093	-2.001961
H	-1.248053	-0.993243	1.209371
H	-0.796367	-2.320573	0.137828
H	0.246119	-1.885193	1.495269
H	-2.687589	0.516341	-2.579495
H	-3.411148	1.433492	-1.272886
H	6.593805	2.409010	1.225795
H	5.138919	0.294168	-1.320042
H	6.585905	0.422377	-0.314147
H	5.330067	-0.766000	0.050975
H	4.985321	3.929437	2.620510
H	-5.004862	-1.823654	1.844374
H	-4.224327	-3.902865	-1.841172
H	-5.134187	-3.893317	0.470705

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	1.704304
S1	C12	1.726719
F2	C19	1.335343
F3	C20	1.338496
O4	N6	1.358377
O4	C7	1.445775
O5	C14	1.404178
O5	C9	1.407506
N6	C10	1.276015
C7	C8	1.532277
C7	C9	1.526354
C7	C11	1.517143
C8	H24	1.093766
C8	H25	1.092366
C8	C10	1.499217
C9	H27	1.098076
C9	H26	1.096317
C10	C12	1.445142
C11	H28	1.089026
C11	H29	1.090997
C11	H30	1.090400
C12	C13	1.375871
C13	C16	1.419364
C13	C17	1.493270
C14	H32	1.090716
C14	H31	1.094248
C14	C15	1.508673
C15	C19	1.390061
C15	C20	1.387000
C16	H33	1.080980
C16	C18	1.360806
C17	H36	1.089774
C17	H34	1.090146
C17	H35	1.089140
C18	H37	1.078064
C19	C21	1.379143
C20	C22	1.382771
C21	H38	1.081143
C21	C23	1.386901
C22	C23	1.384334
C22	H39	1.081091
C23	H40	1.081236

Total SCF energy

	Value	Units
Total Energy	-1461.17156733	Eh
Nuclear Repulsion	2056.18543546	Eh
Electronic Energy	-3517.35700279	Eh
One Electron Energy	-6089.71615207	Eh
Two Electron Energy	2572.35914928	Eh
Potential Energy	-2917.35089703	Eh
Kinetic Energy	1456.17932970	Eh
Virial Ratio	2.00342831
Dispersion correction	-0.020202806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05345	-13.83254	-0.77908
y	-2.94829	2.89912	-0.04917
z	1.80162	-1.38828	0.41334
μ [Debye]			2.24520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17156733	Eh
Final Single Point Energy	-1461.19177014
Nuclear Repulsion	2056.18543546	Eh
Dispersion correction	-0.020202806	Eh

Report data

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