epoxiconazole_RR_CONF2_water

Title:	epoxiconazole_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438009
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_CONF2_water
Cl	0.158121	-2.959764	1.761968
F	-2.839093	3.317229	1.187986
O	0.967848	-0.719586	-1.866194
N	2.823485	1.379941	-0.247526
N	2.839232	2.266849	0.749990
N	3.121168	3.299039	-1.221839
C	1.070211	-0.290673	-0.519491
C	0.721459	-1.676176	-0.854866
C	2.471480	-0.003748	-0.031552
C	0.017537	0.664884	-0.072260
C	-0.670480	-2.156224	-0.677563
C	-0.337175	0.729217	1.270879
C	-0.597640	1.516046	-0.981480
C	-1.032869	-2.777942	0.512459
C	-1.642976	-1.992801	-1.655884
C	-1.304095	1.621486	1.705059
C	-1.563511	2.419695	-0.562874
C	2.975158	2.010761	-1.412896
C	-2.319620	-3.234667	0.737001
C	-2.937292	-2.446890	-1.448801
C	-1.899791	2.451538	0.774996
C	-3.274802	-3.067381	-0.254993
C	3.029188	3.395097	0.117743
H	1.497124	-2.434592	-0.754413
H	3.192135	-0.647983	-0.535591
H	2.548878	-0.198759	1.036197
H	0.131487	0.073035	1.993353
H	-0.332698	1.480881	-2.029616
H	-1.385620	-1.504620	-2.586076
H	-1.589957	1.668505	2.747262
H	-2.045174	3.083598	-1.268343
H	2.992944	1.498586	-2.362044
H	-2.575427	-3.709729	1.674074
H	-3.683085	-2.313889	-2.220535
H	-4.282835	-3.421062	-0.086746
H	3.107700	4.331013	0.647877

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	1.735739
F2	C21	1.342486
O3	C7	1.417058
O3	C8	1.413703
N4	C18	1.333801
N4	N5	1.334875
N4	C9	1.444004
N5	C23	1.307197
N6	C18	1.310527
N6	C23	1.346168
C7	C9	1.511279
C7	C8	1.467557
C7	C10	1.490378
C8	H24	1.089469
C8	C11	1.483030
C9	H26	1.088167
C9	H25	1.090155
C10	C13	1.389101
C10	C12	1.390677
C11	C15	1.389089
C11	C14	1.390687
C12	C16	1.385493
C12	H27	1.082676
C13	H28	1.081675
C13	C17	1.387343
C14	C19	1.383743
C15	H29	1.081578
C15	C20	1.387204
C16	H30	1.081719
C16	C21	1.381614
C17	H31	1.081875
C17	C21	1.379853
C18	H32	1.078667
C19	C22	1.387231
C19	H33	1.081308
C20	C22	1.387119
C20	H34	1.081420
C22	H35	1.081447
C23	H36	1.078492

Solvation input


CPCM Dielectric	-0.03046496Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.22300576	Eh
Nuclear Repulsion	2054.10527307	Eh
Electronic Energy	-3509.32827883	Eh
One Electron Energy	-6073.28942609	Eh
Two Electron Energy	2563.96114726	Eh
Potential Energy	-2905.80116133	Eh
Kinetic Energy	1450.57815557	Eh
Virial Ratio	2.00320207
Dispersion correction	-0.021000669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20263	-0.73685	-0.53422
y	-1.27041	-0.89336	-2.16378
z	-7.04162	6.84596	-0.19566
μ [Debye]			5.68681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22300576	Eh
Final Single Point Energy	-1455.24400643
CPCM Dielectric	-0.03046496	Eh
Nuclear Repulsion	2054.10527307	Eh
Dispersion correction	-0.021000669	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License