epoxiconazole_RR_CONF3_gas

Title:	epoxiconazole_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438024
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RR_CONF3_gas
Cl	1.328558	-2.443185	1.087603
F	-3.222825	3.142082	1.592662
O	0.026793	-0.390710	-2.580966
N	2.501784	1.326671	-0.468198
N	3.166352	0.378723	0.197610
N	3.222521	2.315891	1.326478
C	0.498597	0.286451	-1.437478
C	0.470084	-1.180981	-1.496809
C	1.806060	1.017955	-1.686607
C	-0.511381	1.026062	-0.630733
C	-0.566630	-1.958473	-0.771280
C	-0.414721	1.051738	0.756733
C	-1.541004	1.720407	-1.253536
C	-0.263498	-2.595293	0.427332
C	-1.860454	-2.072624	-1.265754
C	-1.326666	1.767318	1.515100
C	-2.462423	2.439113	-0.508178
C	2.536861	2.474755	0.224505
C	-1.212099	-3.329927	1.118610
C	-2.819503	-2.803998	-0.584691
C	-2.337029	2.452042	0.867592
C	-2.495203	-3.434124	0.606575
C	3.584216	1.017004	1.263791
H	1.417174	-1.694843	-1.658243
H	1.601823	1.955187	-2.208210
H	2.460137	0.419117	-2.321103
H	0.367255	0.492880	1.256323
H	-1.636532	1.693262	-2.331427
H	-2.112907	-1.579714	-2.194194
H	-1.258551	1.787847	2.594122
H	-3.269576	2.977774	-0.985952
H	2.054356	3.380436	-0.109704
H	-0.947233	-3.810680	2.050058
H	-3.820913	-2.881562	-0.985634
H	-3.239324	-4.006580	1.143766
H	4.177745	0.529965	2.021420

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	1.730242
F2	C21	1.336606
O3	C7	1.410217
O3	C8	1.412951
N4	C18	1.341329
N4	C9	1.436613
N4	N5	1.335499
N5	C23	1.311013
N6	C18	1.307560
N6	C23	1.349763
C7	C8	1.468908
C7	C9	1.518757
C7	C10	1.489267
C8	H24	1.089539
C8	C11	1.485147
C9	H25	1.091873
C9	H26	1.090417
C10	C12	1.391066
C10	C13	1.389288
C11	C15	1.389790
C11	C14	1.390719
C12	H27	1.083235
C12	C16	1.385214
C13	H28	1.082456
C13	C17	1.386041
C14	C19	1.384701
C15	C20	1.385110
C15	H29	1.081061
C16	C21	1.381646
C16	H30	1.081365
C17	C21	1.381533
C17	H31	1.081628
C18	H32	1.079243
C19	H33	1.081144
C19	C22	1.385421
C20	C22	1.386126
C20	H34	1.081477
C22	H35	1.081664
C23	H36	1.078650

Total SCF energy

	Value	Units
Total Energy	-1455.20503597	Eh
Nuclear Repulsion	2072.25127169	Eh
Electronic Energy	-3527.45630766	Eh
One Electron Energy	-6109.31773675	Eh
Two Electron Energy	2581.86142909	Eh
Potential Energy	-2905.75389211	Eh
Kinetic Energy	1450.54885614	Eh
Virial Ratio	2.00320994
Dispersion correction	-0.021409503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.67973	1.96703	-0.71270
y	-0.21375	-0.01968	-0.23343
z	-6.59487	5.84127	-0.75359
μ [Debye]			2.70236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20503597	Eh
Final Single Point Energy	-1455.22644547
Nuclear Repulsion	2072.25127169	Eh
Dispersion correction	-0.021409503	Eh

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