oxpoconazole_CONF255_water

Title:	oxpoconazole_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211903
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF255_water
Cl	-6.460450	3.725411	1.192238
O	2.141196	1.004425	0.802904
O	4.412303	-2.489359	-0.691651
N	2.937347	-0.825059	-0.240328
N	2.265058	-3.075714	-0.242406
N	0.621916	-4.436976	-0.784519
C	1.712181	-0.285124	0.432628
C	3.915784	0.263888	-0.481621
C	3.018684	1.465714	-0.198051
C	0.534808	-0.193858	-0.545571
C	1.349762	-1.010200	1.717843
C	5.065317	0.226031	0.523716
C	4.424703	0.300303	-1.914000
C	-0.650833	0.598788	-0.009617
C	3.298810	-2.099349	-0.402297
C	-1.782563	0.661028	-1.036730
C	-2.966665	1.420611	-0.513104
C	2.239236	-4.052407	0.722682
C	1.282781	-3.370133	-1.133543
C	-3.986099	0.768666	0.175868
C	-3.050703	2.803113	-0.658094
C	1.204707	-4.864756	0.380008
C	-5.062386	1.466647	0.703623
C	-4.118031	3.520156	-0.137899
C	-5.117740	2.841533	0.540758
H	3.575436	2.319978	0.185330
H	2.477251	1.786969	-1.096087
H	0.194097	-1.200456	-0.788425
H	0.870771	0.247040	-1.488717
H	0.713065	-0.365665	2.323137
H	2.237975	-1.242294	2.305591
H	0.793975	-1.927509	1.540135
H	5.686448	-0.657815	0.402294
H	4.698111	0.250373	1.550486
H	5.701467	1.099663	0.376709
H	3.606219	0.217835	-2.629761
H	4.921651	1.255634	-2.090332
H	5.146909	-0.486258	-2.119953
H	-1.032520	0.141702	0.907213
H	-0.345784	1.615038	0.249805
H	-2.084881	-0.354404	-1.304992
H	-1.414878	1.131720	-1.951970
H	2.922336	-4.061286	1.555202
H	1.130008	-2.797323	-2.034473
H	-3.946235	-0.306439	0.303244
H	-2.271995	3.335897	-1.190614
H	0.847024	-5.732916	0.909518
H	-5.846692	0.941539	1.231650
H	-4.167480	4.593174	-0.264266

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	C25	1.734513
O2	C9	1.408788
O2	C7	1.408579
O3	C15	1.214784
N4	C7	1.498476
N4	C8	1.483700
N4	C15	1.334430
N5	C15	1.430908
N5	C18	1.373314
N5	C19	1.358557
N6	C22	1.370680
N6	C19	1.302580
C7	C10	1.533431
C7	C11	1.519493
C8	C12	1.527600
C8	C9	1.526298
C8	C13	1.520537
C9	H27	1.096733
C9	H26	1.089367
C10	C14	1.523574
C10	H29	1.093977
C10	H28	1.090092
C11	H31	1.090063
C11	H30	1.089582
C11	H32	1.087168
C12	H34	1.090729
C12	H35	1.090656
C12	H33	1.087074
C13	H37	1.091195
C13	H36	1.090427
C13	H38	1.087509
C14	C16	1.529591
C14	H39	1.093247
C14	H40	1.092300
C16	C17	1.501082
C16	H41	1.092915
C16	H42	1.092890
C17	C21	1.392622
C17	C20	1.392466
C18	C22	1.359260
C18	H43	1.076937
C19	H44	1.078483
C20	C23	1.387118
C20	H45	1.083358
C21	C24	1.387063
C21	H46	1.083431
C22	H47	1.077970
C23	C25	1.385605
C23	H48	1.081521
C24	C25	1.385829
C24	H49	1.081564

Solvation input


CPCM Dielectric	-0.03844300Eh
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	-1513.51180431	Eh
Nuclear Repulsion	2335.52649228	Eh
Electronic Energy	-3849.03829658	Eh
One Electron Energy	-6707.58602725	Eh
Two Electron Energy	2858.54773067	Eh
Potential Energy	-3021.67943498	Eh
Kinetic Energy	1508.16763068	Eh
Virial Ratio	2.00354349
Dispersion correction	-0.027532725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.83514	-30.86422	0.97092
y	-5.06819	6.80826	1.74007
z	-4.59842	4.59355	-0.00486
μ [Debye]			5.06484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51180431	Eh
Final Single Point Energy	-1513.53933703
CPCM Dielectric	-0.038443	Eh
Nuclear Repulsion	2335.52649228	Eh
Dispersion correction	-0.027532725	Eh

Report data

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