Bifenazate_CONF280_water

Title:	Bifenazate_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344852
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_water
O	2.321907	-1.959353	0.065496
O	2.367148	2.943783	-0.608784
O	1.842372	-2.503875	2.203902
N	2.204649	0.590688	0.614366
N	2.102694	-0.352527	1.600028
C	-1.372657	1.186078	-0.207150
C	1.028561	1.193767	0.164267
C	-0.212550	0.594601	0.303123
C	-2.679127	0.518848	-0.042717
C	1.120346	2.426216	-0.510845
C	-1.262984	2.402732	-0.865664
C	-0.024893	3.019606	-1.012949
C	2.184926	-3.329840	-0.381182
C	-3.638929	0.565650	-1.056223
C	-2.987370	-0.178038	1.127813
C	0.722803	-3.639161	-0.632978
C	3.025819	-3.451896	-1.632753
C	-4.864972	-0.064987	-0.905262
C	-4.212586	-0.810378	1.278306
C	-5.157681	-0.757292	0.262420
C	2.066084	-1.683145	1.333553
C	2.520923	4.210047	-1.222468
H	-0.290570	-0.361816	0.803976
H	-2.143149	2.900351	-1.251357
H	0.024780	3.974411	-1.518789
H	2.583221	-3.996325	0.386378
H	2.980649	1.217145	0.767542
H	-3.418582	1.081836	-1.982413
H	-2.271023	-0.213136	1.939472
H	0.620937	-4.668091	-0.978436
H	0.119049	-3.534951	0.268564
H	0.310324	-2.984608	-1.402399
H	4.072216	-3.216144	-1.437587
H	2.662556	-2.796768	-2.426084
H	2.980505	-4.477041	-1.999326
H	1.749281	-0.069734	2.507431
H	-5.589953	-0.022764	-1.707940
H	-4.431486	-1.339838	2.196655
H	-6.113363	-1.251087	0.379458
H	1.964322	4.987983	-0.694209
H	2.206602	4.195520	-2.268799
H	3.581141	4.447384	-1.179336

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	1.322764
O1	C13	1.447936
O2	C10	1.353508
O2	C22	1.415514
O3	C21	1.217026
N4	H27	1.009003
N4	C7	1.396237
N4	N5	1.368057
N5	H36	1.014028
N5	C21	1.357532
C6	C11	1.387774
C6	C9	1.476177
C6	C8	1.398596
C7	C10	1.408237
C7	C8	1.385149
C8	H23	1.082439
C9	C14	1.396641
C9	C15	1.396712
C10	C12	1.384122
C11	C12	1.391077
C11	H24	1.082162
C12	H25	1.081663
C13	C16	1.515548
C13	C17	1.512755
C13	H26	1.091783
C14	C18	1.386966
C14	H28	1.082972
C15	H29	1.083132
C15	C19	1.386959
C16	H31	1.090026
C16	H32	1.091140
C16	H30	1.090144
C17	H35	1.089657
C17	H33	1.090236
C17	H34	1.091113
C18	H37	1.082438
C18	C20	1.388685
C19	H38	1.082409
C19	C20	1.388541
C20	H39	1.082063
C22	H42	1.087314
C22	H40	1.092724
C22	H41	1.092619

Solvation input


CPCM Dielectric	-0.03810271Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13027398	Eh
Nuclear Repulsion	1768.45659343	Eh
Electronic Energy	-2763.58686741	Eh
One Electron Energy	-4866.97338356	Eh
Two Electron Energy	2103.38651615	Eh
Potential Energy	-1985.89916756	Eh
Kinetic Energy	990.76889358	Eh
Virial Ratio	2.00440202
Dispersion correction	-0.018078458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.53400	-1.25034	0.28366
y	-5.72662	7.35296	1.62634
z	-8.95826	7.90573	-1.05252
μ [Debye]			4.97651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13027398	Eh
Final Single Point Energy	-995.14835244
CPCM Dielectric	-0.03810271	Eh
Nuclear Repulsion	1768.45659343	Eh
Dispersion correction	-0.018078458	Eh

Report data

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