simeconazole_CONF19_octanol

Title:	simeconazole_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206668
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_CONF19_octanol
Si	-3.439285	0.779846	-0.256079
F	3.244451	-4.011670	0.185646
O	-0.710924	0.696799	1.548792
N	1.250767	1.663790	-0.484932
N	1.638969	2.080144	0.723325
N	3.390287	1.973987	-0.657993
C	-1.932871	-0.383744	-0.153397
C	-0.562211	0.158624	0.257735
C	-0.118862	1.268290	-0.717720
C	-3.384967	1.842112	-1.815793
C	-3.642490	1.895456	1.244527
C	-4.930146	-0.367849	-0.376343
C	0.469983	-0.968854	0.246921
C	0.861401	-1.561158	-0.953551
C	1.035876	-1.441760	1.425369
C	1.794316	-2.584879	-0.986408
C	1.970227	-2.469849	1.415207
C	2.305907	1.594411	-1.294745
C	2.337147	-3.021053	0.206539
C	2.928970	2.254251	0.572972
H	-1.852703	-0.887559	-1.122284
H	-2.197366	-1.177413	0.554628
H	-0.757809	2.144074	-0.594668
H	-0.197083	0.950029	-1.755992
H	-3.154935	1.249069	-2.704026
H	-2.652243	2.649612	-1.762770
H	-4.357453	2.311299	-1.986427
H	-3.654108	1.329892	2.177948
H	-4.589833	2.437534	1.180735
H	-2.847678	2.638470	1.321572
H	-5.030984	-0.993245	0.513736
H	-4.859976	-1.037581	-1.236597
H	-5.859405	0.196939	-0.481353
H	0.079195	1.219134	1.758101
H	0.436487	-1.233632	-1.894756
H	0.750077	-1.017886	2.377983
H	2.092392	-3.033909	-1.924886
H	2.404197	-2.830574	2.338836
H	2.237517	1.276406	-2.323177
H	3.555645	2.598104	1.381010

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	1.906245
Si1	C10	1.887874
Si1	C12	1.885294
Si1	C11	1.880876
F2	C19	1.343488
O3	C8	1.406619
O3	H34	0.970017
N4	C9	1.444470
N4	N5	1.335641
N4	C18	1.331890
N5	C20	1.310352
N6	C20	1.344112
N6	C18	1.313549
C7	C8	1.530327
C7	H22	1.095978
C7	H21	1.094988
C8	C9	1.542540
C8	C13	1.528643
C9	H23	1.091051
C9	H24	1.088769
C10	H27	1.093152
C10	H25	1.092507
C10	H26	1.091674
C11	H29	1.093333
C11	H28	1.091454
C11	H30	1.090748
C12	H33	1.092490
C12	H31	1.092488
C12	H32	1.092475
C13	C14	1.394692
C13	C15	1.390185
C14	C16	1.385429
C14	H35	1.083371
C15	C17	1.389274
C15	H36	1.081121
C16	C19	1.381317
C16	H37	1.082228
C17	C19	1.378163
C17	H38	1.082378
C18	H39	1.078646
C20	H40	1.078834

Solvation input


CPCM Dielectric	-0.02559907Eh
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	-1174.49691402	Eh
Nuclear Repulsion	1751.02158437	Eh
Electronic Energy	-2925.51849838	Eh
One Electron Energy	-5086.55590202	Eh
Two Electron Energy	2161.03740363	Eh
Potential Energy	-2344.52454187	Eh
Kinetic Energy	1170.02762785	Eh
Virial Ratio	2.00381981
Dispersion correction	-0.021117354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.39030	30.15227	-1.23803
y	11.94070	-11.68926	0.25144
z	-4.05252	2.80139	-1.25113
μ [Debye]			4.51931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.49691402	Eh
Final Single Point Energy	-1174.51803137
CPCM Dielectric	-0.02559907	Eh
Nuclear Repulsion	1751.02158437	Eh
Dispersion correction	-0.021117354	Eh

Report data

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