oxpoconazole_CONF58_water

Title:	oxpoconazole_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211829
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_CONF58_water
Cl	-5.223690	-0.766069	-0.334633
O	3.140632	1.325273	0.949768
O	2.603211	-2.474079	-1.283475
N	2.497059	-0.423169	-0.321542
N	0.696425	-1.933303	-0.175807
N	-0.886054	-3.060872	0.859105
C	1.997936	0.535191	0.719064
C	3.819392	0.013531	-0.831349
C	3.839014	1.432015	-0.269144
C	0.851951	1.383603	0.167323
C	1.648889	-0.130961	2.040449
C	4.955058	-0.807461	-0.224228
C	3.898255	0.043241	-2.349657
C	0.407847	2.522361	1.075198
C	2.018761	-1.628454	-0.635566
C	-0.815621	3.248474	0.502306
C	-1.971129	2.311950	0.282689
C	-0.497496	-1.484847	-0.690850
C	0.400187	-2.894172	0.736428
C	-2.647897	1.756850	1.366918
C	-2.342244	1.909940	-0.996883
C	-1.455600	-2.189854	-0.032138
C	-3.652135	0.818901	1.187620
C	-3.347149	0.973828	-1.199403
C	-3.990032	0.433247	-0.099833
H	4.849273	1.787684	-0.069756
H	3.355636	2.141044	-0.952236
H	-0.000199	0.727081	0.005660
H	1.120737	1.782321	-0.815619
H	2.363463	-0.914879	2.291674
H	0.645796	-0.551253	2.043946
H	1.682671	0.611708	2.836956
H	4.921169	-1.847558	-0.540754
H	4.929259	-0.779503	0.865775
H	5.912518	-0.395586	-0.545846
H	4.007827	-0.948475	-2.782343
H	3.018817	0.518575	-2.785318
H	4.770415	0.627880	-2.647603
H	0.154702	2.142341	2.068340
H	1.214038	3.245155	1.213694
H	-0.547213	3.728117	-0.441833
H	-1.104344	4.047019	1.189452
H	-0.553093	-0.759783	-1.484754
H	1.165032	-3.419630	1.286848
H	-2.384365	2.051304	2.375914
H	-1.831939	2.323296	-1.858448
H	-2.523868	-2.123714	-0.160007
H	-4.161486	0.394781	2.042279
H	-3.615202	0.670118	-2.202278

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	1.736491
O2	C9	1.408857
O2	C7	1.408264
O3	C15	1.215092
N4	C7	1.500146
N4	C8	1.482961
N4	C15	1.334201
N5	C15	1.432789
N5	C18	1.375438
N5	C19	1.357645
N6	C22	1.370171
N6	C19	1.302787
C7	C10	1.528889
C7	C11	1.520411
C8	C12	1.527207
C8	C9	1.525961
C8	C13	1.520645
C9	H27	1.096810
C9	H26	1.089440
C10	C14	1.522575
C10	H29	1.094256
C10	H28	1.087803
C11	H30	1.090072
C11	H32	1.089551
C11	H31	1.087591
C12	H35	1.090784
C12	H34	1.090667
C12	H33	1.087722
C13	H38	1.091438
C13	H37	1.090483
C13	H36	1.087531
C14	C16	1.533727
C14	H39	1.093082
C14	H40	1.091584
C16	C17	1.503498
C16	H41	1.092474
C16	H42	1.092339
C17	C20	1.393450
C17	C21	1.391633
C18	C22	1.359742
C18	H43	1.076612
C19	H44	1.078914
C20	C23	1.385781
C20	H45	1.083617
C21	C24	1.388220
C21	H46	1.083314
C22	H47	1.077925
C23	C25	1.385799
C23	H48	1.081554
C24	C25	1.383684
C24	H49	1.081596

Solvation input


CPCM Dielectric	-0.03796102Eh
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	-1513.51031355	Eh
Nuclear Repulsion	2501.25837142	Eh
Electronic Energy	-4014.76868497	Eh
One Electron Energy	-7039.36518784	Eh
Two Electron Energy	3024.59650286	Eh
Potential Energy	-3021.67871486	Eh
Kinetic Energy	1508.16840131	Eh
Virial Ratio	2.00354199
Dispersion correction	-0.032314650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.56603	-30.72637	1.83966
y	15.52966	-12.13312	3.39654
z	1.45116	-1.66375	-0.21259
μ [Debye]			9.83319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51031355	Eh
Final Single Point Energy	-1513.5426282
CPCM Dielectric	-0.03796102	Eh
Nuclear Repulsion	2501.25837142	Eh
Dispersion correction	-0.032314650	Eh

Report data

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