simeconazole_CONF52_water

Title:	simeconazole_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434166
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_CONF52_water
Si	-2.547326	0.373550	0.072006
F	1.043570	-5.261087	-0.201369
O	0.303867	0.705013	1.451353
N	1.791796	2.349113	-0.371187
N	1.336297	3.187276	-1.308446
N	2.076408	4.334489	0.473175
C	-0.846029	0.792039	-0.673252
C	0.393407	0.329200	0.092699
C	1.702579	0.913610	-0.496522
C	-2.703692	-1.410039	0.648467
C	-3.791665	0.700204	-1.305173
C	-2.927685	1.534868	1.509518
C	0.547962	-1.181669	0.036843
C	0.713422	-1.947631	1.186530
C	0.566100	-1.830959	-1.196440
C	0.877127	-3.324565	1.114663
C	0.732672	-3.204113	-1.288846
C	2.222676	3.047649	0.680364
C	0.883117	-3.929358	-0.124070
C	1.531750	4.357327	-0.756613
H	-0.826081	1.882918	-0.787206
H	-0.812676	0.414290	-1.698697
H	1.803396	0.660843	-1.550297
H	2.556678	0.485612	0.028267
H	-3.739803	-1.622080	0.923634
H	-2.085569	-1.611619	1.523530
H	-2.417465	-2.122395	-0.127562
H	-4.817881	0.561786	-0.957191
H	-3.639731	0.025720	-2.151099
H	-3.711763	1.721354	-1.685020
H	-2.745766	2.578755	1.241433
H	-2.336883	1.313312	2.400095
H	-3.978998	1.456188	1.797530
H	-0.070872	1.589548	1.510800
H	0.706665	-1.486401	2.163341
H	0.447955	-1.272131	-2.116302
H	0.996701	-3.912757	2.015195
H	0.745288	-3.696283	-2.252469
H	2.650526	2.586368	1.556762
H	1.270047	5.270547	-1.268503

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	C11	1.884597
Si1	C10	1.880943
Si1	C7	1.903931
Si1	C12	1.886736
F2	C19	1.343586
O3	H34	0.962479
O3	C8	1.412513
N4	C9	1.443723
N4	C18	1.333930
N4	N5	1.337330
N5	C20	1.308335
N6	C18	1.311594
N6	C20	1.345196
C7	H21	1.096996
C7	H22	1.093318
C7	C8	1.528758
C8	C13	1.519780
C8	C9	1.550048
C9	H24	1.089987
C9	H23	1.088346
C10	H26	1.090159
C10	H25	1.092797
C10	H27	1.091603
C11	H30	1.092436
C11	H28	1.092415
C11	H29	1.092522
C12	H32	1.091449
C12	H33	1.092886
C12	H31	1.093007
C13	C14	1.391350
C13	C15	1.393877
C14	C16	1.388493
C14	H35	1.080249
C15	C17	1.386303
C15	H36	1.082771
C16	C19	1.378503
C16	H37	1.082232
C17	C19	1.380332
C17	H38	1.082109
C18	H39	1.078846
C20	H40	1.079116

Solvation input


CPCM Dielectric	-0.02827056Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1174.48717682	Eh
Nuclear Repulsion	1748.37077902	Eh
Electronic Energy	-2922.85795584	Eh
One Electron Energy	-5080.90553441	Eh
Two Electron Energy	2158.04757857	Eh
Potential Energy	-2344.53136225	Eh
Kinetic Energy	1170.04418543	Eh
Virial Ratio	2.00379729
Dispersion correction	-0.021495767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.84311	19.51067	-0.33243
y	9.25851	-9.72295	-0.46444
z	0.83655	-1.04564	-0.20909
μ [Debye]			1.54598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48717682	Eh
Final Single Point Energy	-1174.50867259
CPCM Dielectric	-0.02827056	Eh
Nuclear Repulsion	1748.37077902	Eh
Dispersion correction	-0.021495767	Eh

Report data

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