metconazole_cis_CONF6_water

Title:	metconazole_cis_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465579
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	-5.021113	1.193941	-0.713205
O	1.207837	0.149656	1.426877
N	0.226692	-2.008914	0.083825
N	0.783758	-3.206255	-0.165907
N	-0.674195	-3.353189	1.441700
C	1.675869	0.038130	0.100105
C	3.142338	-0.500462	0.063072
C	1.768621	1.419911	-0.620027
C	3.934368	0.786332	0.331981
C	3.246679	1.858250	-0.508075
C	0.618456	-0.801808	-0.625780
C	0.824754	2.504626	-0.084411
C	3.506431	-1.034033	-1.325051
C	3.471996	-1.564301	1.104819
C	-0.642532	2.210862	-0.226414
C	-0.653990	-2.085229	1.053414
C	-1.238153	2.188913	-1.486801
C	-1.440552	1.932718	0.879448
C	-2.579446	1.878097	-1.647567
C	-2.786042	1.622512	0.741115
C	0.221942	-4.016288	0.672514
C	-3.342441	1.589865	-0.526551
H	1.525399	1.262835	-1.675773
H	4.992871	0.666368	0.093854
H	3.887608	1.043216	1.395621
H	3.338783	2.847542	-0.057405
H	3.698321	1.924529	-1.498421
H	0.948346	-1.098216	-1.616911
H	-0.294167	-0.222861	-0.750587
H	1.053847	3.418207	-0.639679
H	1.061245	2.722514	0.959327
H	3.239952	-0.349520	-2.132293
H	4.583954	-1.197548	-1.383334
H	3.025032	-1.990162	-1.534562
H	3.273846	-1.228634	2.122687
H	2.931125	-2.496599	0.944553
H	4.536069	-1.803235	1.050095
H	1.801488	0.710792	1.938768
H	-1.265983	-1.287098	1.440518
H	-0.644459	2.411186	-2.365646
H	-1.011001	1.956756	1.872642
H	-3.021329	1.862144	-2.634711
H	-3.387479	1.408239	1.614268
H	0.422913	-5.070756	0.754735
H	-1.262108	-3.742872	2.169427

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	1.734801
O2	C6	1.411317
O2	H38	0.964016
N3	C11	1.454002
N3	N4	1.343992
N3	C16	1.312070
N4	C21	1.294118
N5	C21	1.354404
N5	C16	1.326234
N5	H45	1.013450
C6	C7	1.562685
C6	C8	1.560933
C6	C11	1.533143
C7	C13	1.531061
C7	C14	1.525013
C7	C9	1.534752
C8	C10	1.545746
C8	H23	1.094728
C8	C12	1.534398
C9	H24	1.091570
C9	H25	1.095220
C9	C10	1.525653
C10	H26	1.091002
C10	H27	1.090485
C11	H28	1.085830
C11	H29	1.087951
C12	C15	1.503127
C12	H30	1.093360
C12	H31	1.092150
C13	H32	1.091425
C13	H33	1.091416
C13	H34	1.090790
C14	H35	1.089950
C14	H37	1.091941
C14	H36	1.089682
C15	C18	1.391808
C15	C17	1.394210
C16	H39	1.077682
C17	C19	1.386189
C17	H40	1.083626
C18	H41	1.082371
C18	C20	1.387698
C19	H42	1.081651
C19	C22	1.386332
C20	H43	1.081682
C20	C22	1.384783
C21	H44	1.076593

Solvation input


CPCM Dielectric	-0.11193407Eh
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	-1361.29695340	Eh
Nuclear Repulsion	2060.53070558	Eh
Electronic Energy	-3421.82765897	Eh
One Electron Energy	-5931.71214796	Eh
Two Electron Energy	2509.88448899	Eh
Potential Energy	-2717.75750841	Eh
Kinetic Energy	1356.46055501	Eh
Virial Ratio	2.00356545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	38.34307	-37.56641	0.77666
y	-1.45473	-2.40802	-3.86275
z	1.59329	0.53720	2.13050
μ [Debye]			11.38517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.2969534	Eh
Dispersion correction	-0.02776705	Eh
Final Single Point Energy	-1361.32472045	Eh
CPCM Dielectric	-0.11193407	Eh
Nuclear Repulsion	2060.53070558	Eh

Report data

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