epoxiconazole_RR_CONF2_gas

Title:	epoxiconazole_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209748
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_RR_CONF2_gas
Cl	0.106207	-3.133134	1.760047
F	-2.936474	3.296442	1.317610
O	0.984059	-0.660385	-1.738047
N	2.826082	1.415585	-0.335496
N	2.897790	2.439676	0.518412
N	3.320423	3.131605	-1.571672
C	1.037650	-0.233151	-0.389947
C	0.727103	-1.624991	-0.743350
C	2.427757	0.102226	0.101210
C	-0.041250	0.695237	0.047860
C	-0.657816	-2.144730	-0.633318
C	-0.494083	0.656481	1.361212
C	-0.580722	1.624736	-0.830480
C	-1.042457	-2.873309	0.485843
C	-1.601861	-1.917991	-1.626445
C	-1.473561	1.531191	1.798690
C	-1.559986	2.509875	-0.407364
C	3.072556	1.847309	-1.582023
C	-2.324546	-3.375837	0.622159
C	-2.889691	-2.413892	-1.504933
C	-1.989962	2.448358	0.903067
C	-3.250012	-3.144321	-0.383212
C	3.199363	3.445837	-0.264681
H	1.513367	-2.369990	-0.616725
H	3.146641	-0.638525	-0.255589
H	2.459163	0.104495	1.189288
H	-0.091193	-0.074544	2.051660
H	-0.239721	1.662721	-1.856394
H	-1.319531	-1.343126	-2.497541
H	-1.834393	1.501992	2.817665
H	-1.982317	3.239049	-1.085234
H	3.064684	1.199317	-2.444983
H	-2.595308	-3.935780	1.506441
H	-3.612777	-2.227612	-2.287212
H	-4.254318	-3.533043	-0.282914
H	3.340108	4.443257	0.120676

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	1.735089
F2	C21	1.336779
O3	C7	1.415194
O3	C8	1.409224
N4	C9	1.440238
N4	C18	1.342000
N4	N5	1.335314
N5	C23	1.310168
N6	C23	1.349675
N6	C18	1.308037
C7	C9	1.511989
C7	C10	1.489162
C7	C8	1.469201
C8	C11	1.483319
C8	H24	1.090536
C9	H25	1.092159
C9	H26	1.088534
C10	C12	1.389767
C10	C13	1.387977
C11	C14	1.389711
C11	C15	1.388860
C12	C16	1.384154
C12	H27	1.083253
C13	C17	1.386166
C13	H28	1.081769
C14	C19	1.383788
C15	C20	1.385348
C15	H29	1.081198
C16	C21	1.382030
C16	H30	1.081371
C17	C21	1.380541
C17	H31	1.081465
C18	H32	1.079192
C19	C22	1.385950
C19	H33	1.081112
C20	C22	1.386224
C20	H34	1.081441
C22	H35	1.081571
C23	H36	1.078497

Total SCF energy

	Value	Units
Total Energy	-1455.20547732	Eh
Nuclear Repulsion	2039.70215449	Eh
Electronic Energy	-3494.90763181	Eh
One Electron Energy	-6043.95870593	Eh
Two Electron Energy	2549.05107411	Eh
Potential Energy	-2905.75787724	Eh
Kinetic Energy	1450.55239992	Eh
Virial Ratio	2.00320780
Dispersion correction	-0.020526107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42793	-1.07906	-0.65113
y	-0.74332	-0.78641	-1.52973
z	-7.02985	7.05671	0.02686
μ [Debye]			4.22640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20547732	Eh
Final Single Point Energy	-1455.22600343
Nuclear Repulsion	2039.70215449	Eh
Dispersion correction	-0.020526107	Eh

Report data

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