Bifenazate_CONF273_octanol

Title:	Bifenazate_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344925
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_CONF273_octanol
O	2.032600	-1.920508	-0.109457
O	2.403292	2.934244	-0.331777
O	1.762018	-2.721808	1.982222
N	2.172997	0.524838	0.750760
N	2.063807	-0.519928	1.621852
C	-1.373376	1.231691	-0.094808
C	1.020515	1.173430	0.319217
C	-0.233760	0.592799	0.403627
C	-2.684698	0.557886	-0.020973
C	1.145754	2.441919	-0.281189
C	-1.233457	2.486088	-0.670771
C	0.018705	3.087155	-0.759445
C	1.806137	-3.215985	-0.707279
C	-2.789643	-0.817420	-0.240778
C	-3.849339	1.272175	0.265011
C	1.285533	-2.940960	-2.101909
C	3.087269	-4.025094	-0.709555
C	-4.017262	-1.458258	-0.172969
C	-5.077821	0.631508	0.332188
C	-5.167648	-0.736735	0.114771
C	1.941236	-1.807719	1.204822
C	2.599323	4.230819	-0.858099
H	-0.345596	-0.366703	0.891223
H	-2.091249	3.002383	-1.081954
H	0.096531	4.062108	-1.222163
H	1.038610	-3.740476	-0.132900
H	2.982456	1.100509	0.921087
H	-1.905236	-1.392510	-0.487514
H	-3.793902	2.336430	0.458294
H	1.057180	-3.882042	-2.601772
H	0.369799	-2.348585	-2.074541
H	2.021836	-2.409412	-2.707057
H	3.871308	-3.522224	-1.277915
H	2.906321	-4.994628	-1.174867
H	3.454260	-4.209320	0.299943
H	1.825554	-0.332182	2.588651
H	-4.074219	-2.524383	-0.352435
H	-5.967330	1.203429	0.563687
H	-6.125906	-1.236987	0.168663
H	2.314458	4.292420	-1.911770
H	3.663498	4.441087	-0.773890
H	2.047681	4.988777	-0.295476

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	1.444624
O1	C21	1.322270
O2	C22	1.412993
O2	C10	1.351423
O3	C21	1.213272
N4	N5	1.364646
N4	H27	1.007786
N4	C7	1.391084
N5	H36	1.013269
N5	C21	1.359170
C6	C8	1.398337
C6	C11	1.387380
C6	C9	1.476154
C7	C8	1.384725
C7	C10	1.408984
C8	H23	1.082082
C9	C14	1.396708
C9	C15	1.395845
C10	C12	1.383943
C11	C12	1.391781
C11	H24	1.082330
C12	H25	1.081988
C13	C16	1.513823
C13	C17	1.515243
C13	H26	1.092749
C14	H28	1.083413
C14	C18	1.386477
C15	H29	1.083084
C15	C19	1.387132
C16	H30	1.089791
C16	H32	1.091279
C16	H31	1.090975
C17	H34	1.090529
C17	H33	1.091159
C17	H35	1.089820
C18	H37	1.082624
C18	C20	1.388084
C19	H38	1.082549
C19	C20	1.388318
C20	H39	1.082319
C22	H42	1.093322
C22	H41	1.088013
C22	H40	1.093236

Solvation input


CPCM Dielectric	-0.03177552Eh
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	-995.13782765	Eh
Nuclear Repulsion	1772.79560224	Eh
Electronic Energy	-2767.93342989	Eh
One Electron Energy	-4875.49131290	Eh
Two Electron Energy	2107.55788301	Eh
Potential Energy	-1985.92456769	Eh
Kinetic Energy	990.78674004	Eh
Virial Ratio	2.00439155
Dispersion correction	-0.018399273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28808	-2.88544	0.40264
y	-5.19259	6.79069	1.59810
z	-9.52491	8.68316	-0.84175
μ [Debye]			4.70376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13782765	Eh
Final Single Point Energy	-995.15622692
CPCM Dielectric	-0.03177552	Eh
Nuclear Repulsion	1772.79560224	Eh
Dispersion correction	-0.018399273	Eh

Report data

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