simeconazole_CONF145_water

Title:	simeconazole_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206626
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_CONF145_water
Si	-2.404548	0.305522	0.140935
F	0.368406	-5.191123	-0.723043
O	0.487505	0.644638	1.687518
N	1.930767	2.357104	-0.181850
N	1.618425	3.139483	-1.219068
N	2.033332	4.383933	0.599990
C	-0.690511	0.998225	-0.315334
C	0.542702	0.348716	0.310806
C	1.857629	0.919085	-0.267698
C	-2.645647	0.028058	1.986880
C	-2.773052	-1.296473	-0.781330
C	-3.628457	1.620744	-0.433585
C	0.534195	-1.152345	0.050369
C	0.626224	-1.637641	-1.253959
C	0.384294	-2.070093	1.084241
C	0.573306	-2.994541	-1.525504
C	0.327063	-3.435170	0.833174
C	2.163280	3.111960	0.891914
C	0.422863	-3.872973	-0.470218
C	1.696749	4.337597	-0.701894
H	-0.696285	2.066453	-0.072156
H	-0.614411	0.947830	-1.406140
H	1.978006	0.656295	-1.315634
H	2.708947	0.495425	0.269379
H	-2.406173	0.917188	2.571312
H	-2.036317	-0.792347	2.366889
H	-3.689745	-0.223182	2.188684
H	-3.827416	-1.561280	-0.670014
H	-2.185460	-2.138125	-0.411823
H	-2.573874	-1.200844	-1.850260
H	-3.489504	2.560233	0.105516
H	-4.660162	1.301864	-0.270700
H	-3.519427	1.837713	-1.498271
H	1.264744	0.276483	2.124876
H	0.724400	-0.955616	-2.089196
H	0.293065	-1.737959	2.108919
H	0.641556	-3.360158	-2.541480
H	0.207296	-4.141244	1.644271
H	2.447700	2.707358	1.849393
H	1.509541	5.220038	-1.293119

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	1.904191
Si1	C12	1.886223
Si1	C11	1.884876
Si1	C10	1.882187
F2	C19	1.343282
O3	C8	1.409238
O3	H34	0.964842
N4	C9	1.442435
N4	N5	1.336224
N4	C18	1.332981
N5	C20	1.307318
N6	C20	1.345488
N6	C18	1.311496
C7	C8	1.527982
C7	H21	1.095573
C7	H22	1.094618
C8	C9	1.545646
C8	C13	1.523510
C9	H24	1.092100
C9	H23	1.087069
C10	H27	1.092697
C10	H25	1.090624
C10	H26	1.090300
C11	H28	1.092793
C11	H30	1.091526
C11	H29	1.090953
C12	H32	1.092077
C12	H31	1.092052
C12	H33	1.092025
C13	C14	1.394723
C13	C15	1.390548
C14	C16	1.384816
C14	H35	1.082782
C15	C17	1.389153
C15	H36	1.081018
C16	C19	1.381269
C16	H37	1.081915
C17	C19	1.378289
C17	H38	1.082018
C18	H39	1.077666
C20	H40	1.078562

Solvation input


CPCM Dielectric	-0.03382967Eh
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	-1174.48739555	Eh
Nuclear Repulsion	1759.23221574	Eh
Electronic Energy	-2933.71961130	Eh
One Electron Energy	-5102.77717986	Eh
Two Electron Energy	2169.05756856	Eh
Potential Energy	-2344.54533551	Eh
Kinetic Energy	1170.05793996	Eh
Virial Ratio	2.00378567
Dispersion correction	-0.022077153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.98629	17.59698	0.61069
y	7.53185	-8.90538	-1.37353
z	2.33757	-2.08079	0.25678
μ [Debye]			3.87610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.48739555	Eh
Final Single Point Energy	-1174.50947271
CPCM Dielectric	-0.03382967	Eh
Nuclear Repulsion	1759.23221574	Eh
Dispersion correction	-0.022077153	Eh

Report data

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