metconazole_cis_CONF21_water

Title:	metconazole_cis_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436280
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_CONF21_water
Cl	5.247521	1.031904	0.906877
O	-1.690375	0.188103	-1.722985
N	-0.543223	-2.195243	-0.386117
N	-0.720418	-2.476429	-1.680920
N	-0.737894	-4.359354	-0.471371
C	-1.634330	0.044098	-0.318820
C	-3.017537	-0.429764	0.236002
C	-1.506202	1.465892	0.267817
C	-3.876075	0.838713	0.058792
C	-2.928523	2.039944	0.169349
C	-0.435768	-0.826292	0.077896
C	-0.477014	2.399297	-0.375109
C	-2.941503	-0.793463	1.721904
C	-3.658660	-1.597546	-0.510374
C	0.958063	2.075060	-0.069197
C	-0.561410	-3.323163	0.318512
C	1.856385	1.729914	-1.074312
C	1.423228	2.101481	1.244871
C	3.176456	1.409828	-0.786123
C	2.735467	1.783984	1.554297
C	-0.836809	-3.781617	-1.680068
C	3.603637	1.435697	0.530530
H	-1.247717	1.362730	1.325771
H	-4.676913	0.866568	0.800090
H	-4.360515	0.826214	-0.919023
H	-3.016798	2.683129	-0.708656
H	-3.145906	2.667838	1.033922
H	-0.315419	-0.862860	1.158491
H	0.482491	-0.406408	-0.331226
H	-0.687446	3.407758	-0.005691
H	-0.628827	2.436655	-1.454548
H	-2.533670	0.006388	2.341338
H	-3.944369	-1.004804	2.097504
H	-2.345691	-1.689391	1.905278
H	-3.682790	-1.441818	-1.588826
H	-3.178258	-2.556096	-0.311627
H	-4.696488	-1.701542	-0.185285
H	-1.579300	-0.685242	-2.126292
H	-0.428408	-3.350763	1.388317
H	1.524423	1.700287	-2.104884
H	0.751229	2.374960	2.049595
H	3.857947	1.141548	-1.581958
H	3.074204	1.810265	2.581124
H	-0.994779	-4.335730	-2.591729

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	1.734082
O2	C6	1.412642
O2	H38	0.968362
N3	C11	1.449442
N3	N4	1.336779
N3	C16	1.330051
N4	C21	1.310368
N5	C16	1.314821
N5	C21	1.343322
C6	C8	1.543392
C6	C7	1.563852
C6	C11	1.533464
C7	C13	1.531654
C7	C14	1.527033
C7	C9	1.541922
C8	C10	1.536954
C8	H23	1.093949
C8	C12	1.530956
C9	C10	1.533960
C9	H25	1.091311
C9	H24	1.091623
C10	H27	1.090409
C10	H26	1.091958
C11	H28	1.087891
C11	H29	1.089442
C12	H30	1.094415
C12	C15	1.502717
C12	H31	1.090702
C13	H32	1.090774
C13	H34	1.091469
C13	H33	1.091550
C14	H36	1.090461
C14	H35	1.089905
C14	H37	1.092513
C15	C17	1.391533
C15	C18	1.394221
C16	H39	1.078394
C17	H40	1.083123
C17	C19	1.388559
C18	C20	1.385106
C18	H41	1.083492
C19	C22	1.384459
C19	H42	1.081553
C20	C22	1.386767
C20	H43	1.081576
C21	H44	1.078481

Solvation input


CPCM Dielectric	-0.02723187Eh
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	-1360.84433731	Eh
Nuclear Repulsion	2020.66632915	Eh
Electronic Energy	-3381.51066646	Eh
One Electron Energy	-5873.54410364	Eh
Two Electron Energy	2492.03343718	Eh
Potential Energy	-2717.00877437	Eh
Kinetic Energy	1356.16443706	Eh
Virial Ratio	2.00345084
Dispersion correction	-0.026525000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.97238	36.08682	-0.88556
y	1.90031	-1.05354	0.84677
z	2.05493	-0.71838	1.33655
μ [Debye]			4.60873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84433731	Eh
Final Single Point Energy	-1360.87086231
CPCM Dielectric	-0.02723187	Eh
Nuclear Repulsion	2020.66632915	Eh
Dispersion correction	-0.026525000	Eh

Report data

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