metconazole_cis_CONF6_water

Title:	metconazole_cis_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465565
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_cis_CONF6_water
Cl	-5.102279	0.964128	-0.779538
O	1.292865	0.445764	1.466652
N	0.406109	-2.061234	0.470166
N	0.218092	-2.090738	1.792317
N	0.315094	-4.153722	1.105655
C	1.613389	0.100236	0.131036
C	3.055466	-0.487781	0.018215
C	1.654175	1.351869	-0.792769
C	3.898771	0.795039	0.049000
C	3.129728	1.813832	-0.792541
C	0.488311	-0.831992	-0.310818
C	0.709830	2.496742	-0.407615
C	3.263393	-1.192855	-1.325222
C	3.473248	-1.434942	1.139917
C	-0.752776	2.163409	-0.490725
C	0.457002	-3.323772	0.082120
C	-1.537878	2.037291	0.651630
C	-1.353080	1.936004	-1.728047
C	-2.875144	1.673823	0.573183
C	-2.686189	1.570904	-1.828382
C	0.178776	-3.359090	2.154241
C	-3.436051	1.434525	-0.669898
H	1.387676	1.027390	-1.802826
H	4.910037	0.612535	-0.318252
H	4.008977	1.150044	1.079146
H	3.228860	2.821103	-0.384917
H	3.511973	1.853335	-1.812773
H	0.613538	-1.147532	-1.342795
H	-0.479733	-0.338428	-0.233479
H	0.922944	3.322959	-1.091365
H	0.954596	2.862248	0.591542
H	2.970943	-0.583057	-2.181346
H	4.320478	-1.434746	-1.446844
H	2.714791	-2.133960	-1.388866
H	4.545725	-1.625438	1.062576
H	3.297502	-1.018305	2.131781
H	2.985427	-2.409433	1.085617
H	2.004642	0.967031	1.856687
H	0.586618	-3.603007	-0.951198
H	-1.102988	2.219424	1.626338
H	-0.769498	2.039256	-2.635343
H	-3.466285	1.574811	1.473735
H	-3.131871	1.395469	-2.798324
H	0.046765	-3.663956	3.179479
H	0.216288	-1.233505	2.340319

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.734823
O2	C6	1.416332
O2	H38	0.964610
N3	N4	1.335778
N3	C11	1.458674
N3	C16	1.321806
N4	H45	1.017427
N4	C21	1.319565
N5	C21	1.322708
N5	C16	1.325360
C6	C7	1.561435
C6	C8	1.556170
C6	C11	1.526461
C7	C13	1.531400
C7	C14	1.526392
C7	C9	1.535493
C8	C12	1.533253
C8	C10	1.546178
C8	H23	1.093857
C9	H24	1.091256
C9	H25	1.095160
C9	C10	1.528907
C10	H26	1.091137
C10	H27	1.090204
C11	H28	1.086381
C11	H29	1.089356
C12	H30	1.093419
C12	H31	1.091705
C12	C15	1.502410
C13	H33	1.091207
C13	H32	1.091022
C13	H34	1.091189
C14	H36	1.090077
C14	H35	1.092006
C14	H37	1.091124
C15	C17	1.391857
C15	C18	1.393931
C16	H39	1.078202
C17	H40	1.082755
C17	C19	1.388000
C18	C20	1.385837
C18	H41	1.083704
C19	H42	1.081779
C19	C22	1.384605
C20	C22	1.386715
C20	H43	1.081757
C21	H44	1.077721

Solvation input


CPCM Dielectric	-0.11351260Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1361.29061867	Eh
Nuclear Repulsion	2057.23645015	Eh
Electronic Energy	-3418.52706882	Eh
One Electron Energy	-5923.23471887	Eh
Two Electron Energy	2504.70765005	Eh
Potential Energy	-2717.73307711	Eh
Kinetic Energy	1356.44245844	Eh
Virial Ratio	2.00357417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.09558	-36.23832	2.85725
y	0.61093	-2.55670	-1.94577
z	-0.65412	2.12595	1.47183
μ [Debye]			9.54992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29061867	Eh
Dispersion correction	-0.0278352	Eh
Final Single Point Energy	-1361.31845387	Eh
CPCM Dielectric	-0.1135126	Eh
Nuclear Repulsion	2057.23645015	Eh

Report data

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