flusilazole_CONF22_gas

Title:	flusilazole_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437327
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF22_gas
Si	0.188718	0.329768	1.456160
F	5.215726	-0.729285	-1.608139
F	-4.191402	-3.233539	-0.528871
N	-0.927893	2.413332	-0.074353
N	-0.086479	2.887235	-0.994677
N	-2.108597	2.544481	-1.895401
C	-0.474822	2.113502	1.264157
C	1.735751	0.053553	0.443067
C	-1.155230	-0.826929	0.856563
C	0.526509	0.071241	3.287487
C	2.158416	-1.258017	0.209014
C	-2.024689	-1.471547	1.737634
C	2.528947	1.090542	-0.049723
C	-1.349945	-1.027716	-0.513225
C	3.328087	-1.534772	-0.479600
C	-3.050594	-2.286303	1.282677
C	3.703844	0.836290	-0.741201
C	-2.371085	-1.832922	-0.991215
C	-2.129187	2.206679	-0.628579
C	4.085500	-0.475341	-0.942102
C	-3.206445	-2.451294	-0.080078
C	-0.838084	2.952666	-2.069703
H	-1.316636	2.243133	1.948228
H	0.265116	2.864405	1.544144
H	-0.354200	0.246693	3.907677
H	0.873280	-0.944063	3.484272
H	1.308542	0.748739	3.633310
H	1.561010	-2.092063	0.559935
H	-1.905829	-1.349501	2.807738
H	2.224002	2.120890	0.074341
H	-0.690896	-0.552259	-1.230517
H	3.646387	-2.552872	-0.659379
H	-3.717145	-2.787757	1.971547
H	4.310093	1.645061	-1.126472
H	-2.517812	-1.978538	-2.052917
H	-2.972003	1.813482	-0.081292
H	-0.452395	3.314123	-3.009999

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	C10	1.880079
Si1	C8	1.869750
Si1	C9	1.871807
Si1	C7	1.912814
F2	C20	1.336227
F3	C21	1.335463
N4	C7	1.444569
N4	C19	1.339022
N4	N5	1.334001
N5	C22	1.313344
N6	C22	1.345808
N6	C19	1.311248
C7	H23	1.092432
C7	H24	1.090759
C8	C11	1.397728
C8	C13	1.395474
C9	C12	1.395628
C9	C14	1.398052
C10	H25	1.091360
C10	H26	1.090787
C10	H27	1.090950
C11	H28	1.084284
C11	C15	1.385248
C12	H29	1.083580
C12	C16	1.386829
C13	H30	1.081666
C13	C17	1.386784
C14	C18	1.385481
C14	H31	1.083934
C15	C20	1.382019
C15	H32	1.081741
C16	C21	1.381526
C16	H33	1.081799
C17	H34	1.081703
C17	C20	1.380724
C18	C21	1.382165
C18	H35	1.081639
C19	H36	1.079104
C22	H37	1.078686

Total SCF energy

	Value	Units
Total Energy	-1272.27932637	Eh
Nuclear Repulsion	1886.21488906	Eh
Electronic Energy	-3158.49421543	Eh
One Electron Energy	-5490.40500736	Eh
Two Electron Energy	2331.91079193	Eh
Potential Energy	-2539.96227989	Eh
Kinetic Energy	1267.68295352	Eh
Virial Ratio	2.00362581
Dispersion correction	-0.019095213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68921	0.73515	0.04594
y	6.24704	-6.39376	-0.14671
z	12.85836	-11.29623	1.56213
μ [Debye]			3.98981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.27932637	Eh
Final Single Point Energy	-1272.29842158
Nuclear Repulsion	1886.21488906	Eh
Dispersion correction	-0.019095213	Eh

Report data

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