epoxiconazole_RS_CONF12_gas

Title:	epoxiconazole_RS_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209720
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF12_gas
Cl	-0.793257	0.174052	2.653720
F	6.192430	0.340396	0.561252
O	0.234517	1.089768	-1.455589
N	-1.075742	-1.534197	-1.249543
N	-1.485963	-1.282607	-2.495014
N	-3.184974	-2.055912	-1.250315
C	0.726473	0.093104	-0.598386
C	-0.150188	1.160200	-0.099698
C	0.291437	-1.339696	-0.860899
C	2.185979	0.177398	-0.283293
C	-1.593448	1.008063	0.214630
C	3.072895	0.740439	-1.192364
C	2.674569	-0.324131	0.918624
C	-1.999533	0.611078	1.482255
C	-2.571722	1.316031	-0.722766
C	4.429654	0.798143	-0.913129
C	4.027325	-0.273973	1.212333
C	-2.103969	-1.997289	-0.520533
C	-3.336711	0.515523	1.824378
C	-3.914510	1.222502	-0.397023
C	4.885844	0.286847	0.285811
C	-4.296951	0.825543	0.874432
C	-2.754484	-1.604982	-2.448807
H	0.346852	1.947174	0.470249
H	0.475480	-1.930254	0.037677
H	0.927702	-1.749258	-1.647218
H	2.703628	1.145120	-2.125058
H	1.991538	-0.742959	1.647429
H	-2.270069	1.614601	-1.717351
H	5.124761	1.236753	-1.616195
H	4.410883	-0.656021	2.148626
H	-2.013423	-2.271241	0.519539
H	-3.621960	0.195709	2.817007
H	-4.664308	1.452460	-1.141365
H	-5.344663	0.746753	1.130317
H	-3.392842	-1.523486	-3.314441

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.737361
F2	C21	1.336377
O3	C8	1.411169
O3	C7	1.403623
N4	C9	1.434592
N4	C18	1.342818
N4	N5	1.335207
N5	C23	1.309659
N6	C23	1.350941
N6	C18	1.305600
C7	C9	1.520225
C7	C10	1.495509
C7	C8	1.468304
C8	C11	1.484906
C8	H24	1.091429
C9	H26	1.091271
C9	H25	1.090903
C10	C13	1.390991
C10	C12	1.389261
C11	C15	1.389452
C11	C14	1.389020
C12	C16	1.386397
C12	H27	1.081685
C13	C17	1.385182
C13	H28	1.083100
C14	C19	1.383555
C15	C20	1.384896
C15	H29	1.081359
C16	C21	1.380938
C16	H30	1.081598
C17	C21	1.382034
C17	H31	1.081537
C18	H32	1.079351
C19	C22	1.385847
C19	H33	1.081185
C20	C22	1.385798
C20	H34	1.081260
C22	H35	1.081381
C23	H36	1.078640

Total SCF energy

	Value	Units
Total Energy	-1455.19988843	Eh
Nuclear Repulsion	2055.16499893	Eh
Electronic Energy	-3510.36488736	Eh
One Electron Energy	-6074.97633008	Eh
Two Electron Energy	2564.61144273	Eh
Potential Energy	-2905.75146706	Eh
Kinetic Energy	1450.55157863	Eh
Virial Ratio	2.00320451
Dispersion correction	-0.022058946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.76684	9.71624	-0.05061
y	-1.05813	1.09867	0.04054
z	-6.56716	7.16927	0.60212
μ [Debye]			1.53931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.19988843	Eh
Final Single Point Energy	-1455.22194737
Nuclear Repulsion	2055.16499893	Eh
Dispersion correction	-0.022058946	Eh

Report data

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