Bifenazate_CONF280_octanol

Title:	Bifenazate_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344922
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF280_octanol
O	2.311010	-1.956449	0.062647
O	2.359235	2.953336	-0.589315
O	1.874643	-2.502863	2.208459
N	2.199087	0.591703	0.612483
N	2.110936	-0.350625	1.596379
C	-1.374365	1.183501	-0.208782
C	1.026963	1.193650	0.162758
C	-0.212691	0.588940	0.294113
C	-2.680173	0.513773	-0.046200
C	1.115914	2.433587	-0.500778
C	-1.268236	2.406198	-0.855952
C	-0.031322	3.027036	-0.998260
C	2.174351	-3.325159	-0.381833
C	-3.633331	0.545235	-1.066080
C	-2.995208	-0.168065	1.131034
C	0.712218	-3.630360	-0.638676
C	3.023702	-3.451956	-1.627630
C	-4.859936	-0.083728	-0.914062
C	-4.220781	-0.799096	1.282520
C	-5.159737	-0.759915	0.260823
C	2.079024	-1.684483	1.335365
C	2.523721	4.208445	-1.217024
H	-0.288052	-0.375726	0.779550
H	-2.150214	2.906523	-1.234284
H	0.015385	3.987217	-1.494543
H	2.565016	-3.992008	0.390015
H	3.000951	1.194282	0.716686
H	-3.407529	1.047972	-1.998481
H	-2.284068	-0.191314	1.947834
H	0.607430	-4.656409	-0.993472
H	0.108700	-3.534047	0.264175
H	0.299652	-2.968213	-1.401899
H	4.068151	-3.212217	-1.425072
H	2.666681	-2.800910	-2.427247
H	2.985572	-4.479178	-1.990553
H	1.797930	-0.066196	2.517646
H	-5.580040	-0.052849	-1.721959
H	-4.445152	-1.316031	2.206961
H	-6.116441	-1.252141	0.378929
H	1.971555	4.999057	-0.701731
H	2.215551	4.183925	-2.265674
H	3.585825	4.439427	-1.171814

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C21	1.321966
O1	C13	1.445547
O2	C10	1.350491
O2	C22	1.412931
O3	C21	1.214006
N4	H27	1.008437
N4	C7	1.392289
N4	N5	1.365212
N5	H36	1.013709
N5	C21	1.359531
C6	C11	1.387473
C6	C9	1.476517
C6	C8	1.398532
C7	C10	1.409126
C7	C8	1.385522
C8	H23	1.082547
C9	C14	1.396301
C9	C15	1.396435
C10	C12	1.384132
C11	C12	1.391276
C11	H24	1.082287
C12	H25	1.081862
C13	C16	1.515569
C13	C17	1.513104
C13	H26	1.092271
C14	C18	1.386818
C14	H28	1.083099
C15	H29	1.083246
C15	C19	1.386787
C16	H31	1.090252
C16	H32	1.091402
C16	H30	1.090705
C17	H35	1.090116
C17	H33	1.090586
C17	H34	1.091198
C18	H37	1.082682
C18	C20	1.388331
C19	H38	1.082661
C19	C20	1.388178
C20	H39	1.082367
C22	H42	1.087870
C22	H40	1.093381
C22	H41	1.093269

Solvation input


CPCM Dielectric	-0.03134928Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13855555	Eh
Nuclear Repulsion	1768.56445785	Eh
Electronic Energy	-2763.70301340	Eh
One Electron Energy	-4867.06588462	Eh
Two Electron Energy	2103.36287123	Eh
Potential Energy	-1985.91878047	Eh
Kinetic Energy	990.78022492	Eh
Virial Ratio	2.00439889
Dispersion correction	-0.018112694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56217	-1.20040	0.36177
y	-5.74831	7.26267	1.51436
z	-9.00768	7.98907	-1.01861
μ [Debye]			4.72921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13855555	Eh
Final Single Point Energy	-995.15666825
CPCM Dielectric	-0.03134928	Eh
Nuclear Repulsion	1768.56445785	Eh
Dispersion correction	-0.018112694	Eh

Report data

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