Bifenazate_CONF100_octanol

Title:	Bifenazate_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344955
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_CONF100_octanol
O	2.264734	-2.487412	1.060109
O	2.244551	3.053139	-0.810224
O	2.397302	-1.179908	-0.779255
N	2.085557	0.994185	0.857862
N	2.141490	-0.297974	1.293927
C	-1.448742	1.242998	-0.264429
C	0.933107	1.402903	0.183445
C	-0.292958	0.789095	0.378253
C	-2.742256	0.567287	-0.039364
C	1.013821	2.512834	-0.677419
C	-1.349165	2.335852	-1.114856
C	-0.126070	2.964727	-1.320762
C	2.350564	-3.704114	0.284612
C	-2.817581	-0.822251	0.077687
C	-3.924744	1.303627	0.060897
C	2.864040	-4.768709	1.228936
C	0.993757	-4.049365	-0.295905
C	-4.034372	-1.454285	0.286374
C	-5.141603	0.671979	0.269097
C	-5.202517	-0.710271	0.383346
C	2.274219	-1.325864	0.416827
C	2.426528	4.095806	-1.746205
H	-0.358621	-0.049019	1.060894
H	-2.218744	2.697764	-1.648270
H	-0.080143	3.805127	-2.000604
H	3.073445	-3.558378	-0.521436
H	2.954651	1.313743	0.454234
H	-1.919089	-1.420446	-0.016242
H	-3.892235	2.384349	-0.003992
H	2.985032	-5.707106	0.687470
H	3.835811	-4.500815	1.645283
H	2.169990	-4.945302	2.052545
H	1.066929	-4.972592	-0.871985
H	0.624367	-3.274496	-0.967851
H	0.254861	-4.204327	0.492504
H	2.038742	-0.463416	2.284065
H	-4.069925	-2.533386	0.366611
H	-6.044442	1.264029	0.350456
H	-6.152179	-1.203329	0.547224
H	3.483861	4.350960	-1.723308
H	1.847763	4.985914	-1.485246
H	2.163351	3.783867	-2.760586

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	C13	1.445381
O1	C21	1.327816
O2	C10	1.350653
O2	C22	1.412916
O3	C21	1.211224
N4	N5	1.364901
N4	H27	1.010127
N4	C7	1.396435
N5	H36	1.009109
N5	C21	1.357748
C6	C11	1.388334
C6	C8	1.398179
C6	C9	1.476624
C7	C8	1.384899
C7	C10	1.406964
C8	H23	1.082934
C9	C14	1.396492
C9	C15	1.396613
C10	C12	1.384720
C11	C12	1.390627
C11	H24	1.082441
C12	H25	1.081927
C13	C17	1.515626
C13	H26	1.092479
C13	C16	1.512867
C14	C18	1.386938
C14	H28	1.083489
C15	C19	1.386749
C15	H29	1.083156
C16	H30	1.090144
C16	H31	1.090620
C16	H32	1.091431
C17	H33	1.090674
C17	H34	1.090130
C17	H35	1.091590
C18	H37	1.082664
C18	C20	1.388353
C19	H38	1.082710
C19	C20	1.388301
C20	H39	1.082506
C22	H40	1.087925
C22	H41	1.093326
C22	H42	1.093406

Solvation input


CPCM Dielectric	-0.03083767Eh
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	-995.14029759	Eh
Nuclear Repulsion	1758.10091788	Eh
Electronic Energy	-2753.24121547	Eh
One Electron Energy	-4846.57701516	Eh
Two Electron Energy	2093.33579969	Eh
Potential Energy	-1985.92136645	Eh
Kinetic Energy	990.78106886	Eh
Virial Ratio	2.00439979
Dispersion correction	-0.017909572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73972	-1.37277	0.36694
y	-11.50870	11.39404	-0.11466
z	-1.73284	2.23586	0.50302
μ [Debye]			1.60924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.14029759	Eh
Final Single Point Energy	-995.15820716
CPCM Dielectric	-0.03083767	Eh
Nuclear Repulsion	1758.10091788	Eh
Dispersion correction	-0.017909572	Eh

Report data

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