simeconazole_CONF4_gas

Title:	simeconazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434209
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF4_gas
Si	-3.176192	-0.177885	-0.080229
F	2.145053	-3.941357	0.520656
O	-0.748927	1.644208	0.926155
N	1.749820	2.043598	-0.594664
N	1.905776	2.537049	0.638438
N	3.882405	1.910657	-0.196007
C	-1.810525	0.793720	-0.993046
C	-0.471349	0.990796	-0.281724
C	0.430268	1.890992	-1.158590
C	-4.668645	-0.102808	-1.237207
C	-3.643777	0.594877	1.568685
C	-2.701368	-1.985631	0.157708
C	0.238696	-0.340611	-0.057892
C	0.555532	-1.168192	-1.133037
C	0.589998	-0.764629	1.217381
C	1.196381	-2.381961	-0.951004
C	1.233315	-1.977086	1.422059
C	2.939510	1.664322	-1.071512
C	1.527483	-2.770170	0.333008
C	3.200145	2.437917	0.835045
H	-2.223990	1.779659	-1.236476
H	-1.655011	0.291983	-1.953662
H	-0.032473	2.874748	-1.263236
H	0.548920	1.469977	-2.156503
H	-5.515658	-0.651388	-0.821543
H	-4.450232	-0.540657	-2.212841
H	-5.001475	0.922642	-1.406783
H	-3.852965	1.660102	1.467147
H	-2.846348	0.492734	2.303065
H	-4.538539	0.118782	1.974575
H	-2.380980	-2.446858	-0.777586
H	-3.557264	-2.556017	0.524255
H	-1.890636	-2.113788	0.874280
H	0.062780	2.067710	1.248455
H	0.291991	-0.877868	-2.143456
H	0.344618	-0.154116	2.074488
H	1.433596	-3.020385	-1.791332
H	1.501092	-2.301671	2.418586
H	3.069715	1.222893	-2.047261
H	3.663528	2.761221	1.753624

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C12	1.884149
Si1	C10	1.889881
Si1	C11	1.880084
Si1	C7	1.908480
F2	C19	1.337267
O3	C8	1.401060
O3	H34	0.970618
N4	N5	1.337295
N4	C18	1.336636
N4	C9	1.443093
N5	C20	1.312963
N6	C20	1.344080
N6	C18	1.310054
C7	C8	1.529121
C7	H21	1.096489
C7	H22	1.094855
C8	C13	1.525421
C8	C9	1.546661
C9	H24	1.089570
C9	H23	1.092179
C10	H26	1.091457
C10	H25	1.091397
C10	H27	1.091366
C11	H29	1.088871
C11	H28	1.090309
C11	H30	1.091793
C12	H33	1.089581
C12	H32	1.091904
C12	H31	1.090942
C13	C14	1.393274
C13	C15	1.389074
C14	C16	1.384579
C14	H35	1.083830
C15	H36	1.080541
C15	C17	1.387733
C16	C19	1.381673
C16	H37	1.081669
C17	C19	1.378967
C17	H38	1.081724
C18	H39	1.078842
C20	H40	1.078442

Total SCF energy

	Value	Units
Total Energy	-1174.47694490	Eh
Nuclear Repulsion	1778.66113454	Eh
Electronic Energy	-2953.13807943	Eh
One Electron Energy	-5141.85034358	Eh
Two Electron Energy	2188.71226415	Eh
Potential Energy	-2344.52384260	Eh
Kinetic Energy	1170.04689770	Eh
Virial Ratio	2.00378621
Dispersion correction	-0.022342213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.21181	26.69299	-0.51883
y	4.60482	-4.37559	0.22922
z	-3.49627	2.59370	-0.90257
μ [Debye]			2.70956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.4769449	Eh
Final Single Point Energy	-1174.49928711
Nuclear Repulsion	1778.66113454	Eh
Dispersion correction	-0.022342213	Eh

Report data

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