epoxiconazole_RS_CONF13_gas

Title:	epoxiconazole_RS_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209719
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF13_gas
Cl	-1.098584	1.030560	3.085185
F	5.456059	-0.779796	0.194464
O	-0.367645	1.338278	-1.211443
N	-0.352972	-1.835855	-1.506994
N	-0.595295	-1.545329	-2.788000
N	0.745302	-3.337011	-2.630205
C	0.001648	0.282692	-0.353496
C	-0.598967	1.518540	0.164693
C	-0.829169	-0.980642	-0.452451
C	1.465395	0.044923	-0.201790
C	-2.016364	1.586273	0.606839
C	1.990480	-0.308409	1.035541
C	2.307262	0.112801	-1.305143
C	-2.351203	1.394815	1.942300
C	-3.040414	1.854993	-0.294446
C	3.340035	-0.588350	1.179452
C	3.658552	-0.165765	-1.177678
C	0.459804	-2.899884	-1.431595
C	-3.661169	1.470984	2.383353
C	-4.356678	1.934192	0.131351
C	4.153389	-0.512101	0.064853
C	-4.666516	1.744353	1.469388
C	0.077771	-2.473190	-3.423742
H	0.074946	2.219231	0.658025
H	-1.878986	-0.754062	-0.632333
H	-0.760741	-1.530745	0.487390
H	1.342899	-0.353096	1.902834
H	1.905396	0.381367	-2.273189
H	-2.795158	1.997814	-1.338274
H	3.757319	-0.854768	2.141039
H	4.320014	-0.118816	-2.031969
H	0.809103	-3.310305	-0.496510
H	-3.890342	1.313995	3.428166
H	-5.140610	2.144951	-0.583146
H	-5.691969	1.804856	1.807822
H	0.082377	-2.533438	-4.500748

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	1.734336
F2	C21	1.336192
O3	C7	1.409508
O3	C8	1.407038
N4	C9	1.438824
N4	C18	1.341062
N4	N5	1.335703
N5	C23	1.310768
N6	C23	1.349624
N6	C18	1.307385
C7	C9	1.515276
C7	C10	1.490672
C7	C8	1.468529
C8	C11	1.486302
C8	H24	1.090185
C9	H26	1.091145
C9	H25	1.088950
C10	C12	1.389801
C10	C13	1.389509
C11	C15	1.390397
C11	C14	1.390047
C12	C16	1.385776
C12	H27	1.083308
C13	C17	1.385580
C13	H28	1.082006
C14	C19	1.384319
C15	C20	1.385686
C15	H29	1.081723
C16	C21	1.381915
C16	H30	1.081552
C17	C21	1.381555
C17	H31	1.081457
C18	H32	1.079277
C19	C22	1.385924
C19	H33	1.081111
C20	C22	1.386500
C20	H34	1.081423
C22	H35	1.081551
C23	H36	1.078700

Total SCF energy

	Value	Units
Total Energy	-1455.20381038	Eh
Nuclear Repulsion	2012.12505569	Eh
Electronic Energy	-3467.32886606	Eh
One Electron Energy	-5988.67856070	Eh
Two Electron Energy	2521.34969464	Eh
Potential Energy	-2905.75330752	Eh
Kinetic Energy	1450.54949714	Eh
Virial Ratio	2.00320866
Dispersion correction	-0.019984995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.94298	9.75755	-1.18543
y	-0.22604	0.77592	0.54988
z	-5.69850	6.87087	1.17237
μ [Debye]			4.46232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20381038	Eh
Nuclear Repulsion	2012.12505569	Eh
Dispersion correction	-0.019984995	Eh

Report data

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