simeconazole_CONF33_octanol

Title:	simeconazole_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206658
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H20FN3OSi
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
simeconazole_CONF33_octanol
Si	-2.938645	0.187165	-0.397706
F	2.239893	-4.065201	0.119322
O	-1.092216	0.801990	2.080710
N	1.673340	2.010246	-0.029473
N	1.414956	2.664677	-1.164458
N	3.399487	1.636264	-1.292415
C	-1.347805	1.232346	-0.270652
C	-0.386017	0.866117	0.857060
C	0.723454	1.936755	1.050902
C	-2.695867	-1.651944	-0.077183
C	-3.567301	0.419531	-2.160917
C	-4.245870	0.833540	0.799302
C	0.280190	-0.481915	0.651963
C	0.680875	-0.900321	-0.614356
C	0.571291	-1.305540	1.736736
C	1.342527	-2.103297	-0.806089
C	1.228655	-2.515483	1.565180
C	2.857288	1.398861	-0.122479
C	1.603446	-2.894998	0.292797
C	2.475562	2.413147	-1.889819
H	-1.667203	2.273323	-0.132054
H	-0.844240	1.239274	-1.238607
H	1.280418	1.708528	1.960324
H	0.273337	2.923503	1.174005
H	-3.651632	-2.169685	-0.195278
H	-2.340131	-1.853677	0.933627
H	-1.990982	-2.112110	-0.770999
H	-2.855731	0.029101	-2.892321
H	-3.730811	1.472869	-2.399672
H	-4.514417	-0.100076	-2.322436
H	-3.995364	0.624207	1.840704
H	-5.211550	0.361431	0.601610
H	-4.391623	1.911968	0.705404
H	-1.583427	1.622899	2.195160
H	0.480082	-0.295253	-1.488159
H	0.287418	-1.019536	2.739671
H	1.645146	-2.412964	-1.797635
H	1.443538	-3.151229	2.414244
H	3.275915	0.808278	0.676993
H	2.590041	2.810859	-2.886266

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	C7	1.907700
Si1	C12	1.886655
Si1	C11	1.886297
Si1	C10	1.882551
F2	C19	1.343329
O3	C8	1.414266
O3	H34	0.963472
N4	C9	1.440449
N4	C18	1.335730
N4	N5	1.335378
N5	C20	1.309313
N6	C20	1.346876
N6	C18	1.311141
C7	C8	1.526727
C7	H21	1.097660
C7	H22	1.091129
C8	C9	1.553952
C8	C13	1.517592
C9	H24	1.091527
C9	H23	1.090571
C10	H25	1.093384
C10	H27	1.090869
C10	H26	1.090404
C11	H28	1.092575
C11	H29	1.092365
C11	H30	1.092295
C12	H32	1.092935
C12	H33	1.092276
C12	H31	1.091371
C13	C15	1.392778
C13	C14	1.392543
C14	C16	1.386253
C14	H35	1.081645
C15	C17	1.387631
C15	H36	1.080861
C16	C19	1.379282
C16	H37	1.081959
C17	C19	1.379659
C17	H38	1.082246
C18	H39	1.078514
C20	H40	1.078975

Solvation input


CPCM Dielectric	-0.02643865Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.49395238	Eh
Nuclear Repulsion	1783.57440570	Eh
Electronic Energy	-2958.06835808	Eh
One Electron Energy	-5151.71122453	Eh
Two Electron Energy	2193.64286645	Eh
Potential Energy	-2344.52546031	Eh
Kinetic Energy	1170.03150792	Eh
Virial Ratio	2.00381395
Dispersion correction	-0.022833174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.93161	24.79049	-1.14111
y	8.13086	-7.26970	0.86117
z	-0.94849	2.02854	1.08005
μ [Debye]			4.55419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49395238	Eh
Final Single Point Energy	-1174.51678556
CPCM Dielectric	-0.02643865	Eh
Nuclear Repulsion	1783.5744057	Eh
Dispersion correction	-0.022833174	Eh

Report data

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