flusilazole_CONF37_gas

Title:	flusilazole_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209153
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF37_gas
Si	0.165445	0.312717	1.456635
F	5.274847	-0.460696	-1.577346
F	-4.160105	-3.353203	-0.454248
N	-0.844245	2.356382	-0.171520
N	-2.139662	2.481945	-0.462196
N	-0.911580	2.581617	-2.334145
C	-0.406085	2.116891	1.186286
C	1.747344	0.063812	0.478904
C	-1.165749	-0.851238	0.853799
C	0.492696	0.096481	3.294106
C	1.948497	-1.050474	-0.336390
C	-1.846946	-1.687722	1.739258
C	2.788938	0.990614	0.576440
C	-1.536473	-0.893099	-0.494333
C	3.133135	-1.237864	-1.033409
C	-2.857116	-2.535934	1.311024
C	3.980226	0.827168	-0.111390
C	-2.542462	-1.731387	-0.944367
C	-0.122063	2.413082	-1.300193
C	4.131099	-0.291816	-0.909702
C	-3.189029	-2.540757	-0.029160
C	-2.133499	2.615922	-1.768135
H	-1.255884	2.337455	1.831534
H	0.377073	2.833872	1.446792
H	-0.390922	0.299829	3.900880
H	0.829194	-0.916306	3.519418
H	1.280411	0.773333	3.629125
H	1.168304	-1.795071	-0.436889
H	-1.593628	-1.688721	2.792535
H	2.681723	1.869711	1.203189
H	-1.033161	-0.268821	-1.223585
H	3.279861	-2.104080	-1.664711
H	-3.379710	-3.181702	2.004064
H	4.780364	1.550892	-0.031365
H	-2.824489	-1.754271	-1.988412
H	0.953954	2.329296	-1.320369
H	-3.045606	2.746326	-2.329034

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	1.911748
Si1	C10	1.878870
Si1	C8	1.876251
Si1	C9	1.868229
F2	C20	1.335076
F3	C21	1.335574
N4	C7	1.446713
N4	C19	1.341143
N4	N5	1.333553
N5	C22	1.312808
N6	C22	1.347082
N6	C19	1.311792
C7	H24	1.093280
C7	H23	1.089565
C8	C13	1.397638
C8	C11	1.395278
C9	C14	1.398803
C9	C12	1.395626
C10	H27	1.091266
C10	H25	1.091011
C10	H26	1.090749
C11	C15	1.387198
C11	H28	1.083156
C12	C16	1.386828
C12	H29	1.083311
C13	C17	1.385277
C13	H30	1.084952
C14	C18	1.384656
C14	H31	1.083907
C15	C20	1.380667
C15	H32	1.081851
C16	C21	1.380682
C16	H33	1.081862
C17	C20	1.382820
C17	H34	1.081851
C18	C21	1.382292
C18	H35	1.081708
C19	H36	1.079463
C22	H37	1.078681

Total SCF energy

	Value	Units
Total Energy	-1272.27827428	Eh
Nuclear Repulsion	1887.14095676	Eh
Electronic Energy	-3159.41923105	Eh
One Electron Energy	-5491.98248555	Eh
Two Electron Energy	2332.56325450	Eh
Potential Energy	-2539.94865764	Eh
Kinetic Energy	1267.67038336	Eh
Virial Ratio	2.00363493
Dispersion correction	-0.019236077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56585	0.13160	0.69745
y	6.44288	-6.58825	-0.14537
z	12.32487	-10.86727	1.45759
μ [Debye]			4.12379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27827428	Eh
Final Single Point Energy	-1272.29751036
Nuclear Repulsion	1887.14095676	Eh
Dispersion correction	-0.019236077	Eh

Report data

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