metconazole_cis_CONF1_water

Title:	metconazole_cis_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436285
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF1_water
Cl	4.989823	0.324146	-0.513602
O	-1.492929	0.258609	-1.514886
N	-0.445279	-1.930857	0.136968
N	0.457794	-1.698908	-0.822936
N	1.447952	-2.602337	0.968961
C	-2.097104	-0.115852	-0.298598
C	-3.630888	0.146798	-0.397407
C	-1.629833	0.714759	0.949186
C	-4.022835	0.298074	1.073990
C	-2.918760	1.164424	1.661705
C	-1.844467	-1.616135	-0.052916
C	-0.706678	1.900402	0.649046
C	-4.426047	-0.953078	-1.094459
C	-3.898933	1.459710	-1.143205
C	0.715846	1.524939	0.339532
C	0.162654	-2.458011	1.197637
C	1.515525	0.958895	1.330815
C	1.279427	1.731670	-0.915806
C	2.828693	0.596688	1.082646
C	2.593176	1.374837	-1.186189
C	1.574924	-2.107302	-0.273893
C	3.355607	0.804861	-0.181782
H	-1.089085	0.051210	1.631330
H	-4.040194	-0.681136	1.562675
H	-5.019466	0.726957	1.195081
H	-3.118584	2.218804	1.455207
H	-2.834973	1.070954	2.744938
H	-2.203239	-2.205901	-0.896394
H	-2.366981	-1.960788	0.838368
H	-0.704134	2.537093	1.538887
H	-1.120472	2.510194	-0.155823
H	-5.470235	-0.648950	-1.190902
H	-4.053131	-1.147516	-2.102280
H	-4.423613	-1.895437	-0.544948
H	-3.300203	2.298933	-0.789067
H	-3.718317	1.359223	-2.213377
H	-4.947444	1.737893	-1.018806
H	-0.595937	-0.105818	-1.545637
H	-0.365212	-2.733272	2.096850
H	1.108531	0.793820	2.321616
H	0.688303	2.180162	-1.704642
H	3.429165	0.153464	1.865282
H	3.010397	1.537832	-2.170720
H	2.513891	-2.062029	-0.802024

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	C22	1.735469
O2	C6	1.408760
O2	H38	0.968683
N3	C16	1.331350
N3	N4	1.338192
N3	C11	1.446663
N4	C21	1.310043
N5	C16	1.313436
N5	C21	1.343826
C6	C11	1.541115
C6	C7	1.559244
C6	C8	1.570102
C7	C9	1.530201
C7	C13	1.525741
C7	C14	1.533558
C8	H23	1.094544
C8	C10	1.539875
C8	C12	1.532334
C9	C10	1.521497
C9	H25	1.091731
C9	H24	1.094517
C10	H27	1.090482
C10	H26	1.092835
C11	H29	1.089125
C11	H28	1.089952
C12	C15	1.503445
C12	H30	1.094166
C12	H31	1.091277
C13	H34	1.090875
C13	H33	1.092051
C13	H32	1.091844
C14	H36	1.089949
C14	H37	1.091896
C14	H35	1.090040
C15	C17	1.393748
C15	C18	1.391487
C16	H39	1.078423
C17	C19	1.384627
C17	H40	1.083781
C18	C20	1.387938
C18	H41	1.082975
C19	C22	1.385551
C19	H42	1.081450
C20	H43	1.081639
C20	C22	1.383838
C21	H44	1.078254

Solvation input


CPCM Dielectric	-0.02903858Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1360.84350050	Eh
Nuclear Repulsion	2087.54422892	Eh
Electronic Energy	-3448.38772941	Eh
One Electron Energy	-6007.79935816	Eh
Two Electron Energy	2559.41162874	Eh
Potential Energy	-2717.00042273	Eh
Kinetic Energy	1356.15692224	Eh
Virial Ratio	2.00345578
Dispersion correction	-0.029289713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.98254	40.53156	-2.45098
y	4.95869	-4.99465	-0.03596
z	2.86094	-1.56408	1.29686
μ [Debye]			7.04882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.8435005	Eh
Final Single Point Energy	-1360.87279021
CPCM Dielectric	-0.02903858	Eh
Nuclear Repulsion	2087.54422892	Eh
Dispersion correction	-0.029289713	Eh

Report data

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