Bifenazate_CONF291_octanol

Title:	Bifenazate_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344915
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_CONF291_octanol
O	2.150787	-1.909672	0.412953
O	2.288944	3.007192	-0.148503
O	1.824932	-2.956629	-1.559150
N	2.113276	0.430152	-0.737680
N	2.031056	-0.718615	-1.467804
C	-1.454130	1.220564	-0.076399
C	0.944342	1.127964	-0.451283
C	-0.299781	0.518039	-0.436704
C	-2.764022	0.538683	-0.057122
C	1.042610	2.489523	-0.102770
C	-1.337841	2.559957	0.267471
C	-0.097854	3.190890	0.247534
C	2.132366	-3.152040	1.151938
C	-3.683408	0.791514	0.962921
C	-3.115484	-0.375822	-1.052233
C	3.529091	-3.735547	1.203226
C	1.581798	-2.819752	2.521385
C	-4.915669	0.155474	0.984552
C	-4.347519	-1.012771	-1.030428
C	-5.253891	-0.749729	-0.012185
C	1.991944	-1.952228	-0.898240
C	2.466899	4.371422	0.173170
H	-0.383388	-0.531542	-0.688346
H	-2.214268	3.137856	0.531070
H	-0.042790	4.240517	0.504304
H	1.457367	-3.851645	0.654379
H	2.923404	0.986026	-0.964805
H	-3.426188	1.477968	1.760311
H	-2.428243	-0.578657	-1.864654
H	4.225132	-3.054288	1.695762
H	3.518073	-4.668901	1.767257
H	3.911545	-3.960444	0.207037
H	1.511703	-3.730072	3.117047
H	0.580933	-2.391514	2.453754
H	2.223316	-2.117730	3.056583
H	1.748900	-0.662258	-2.439696
H	-5.609718	0.361401	1.789532
H	-4.602221	-1.712153	-1.816667
H	-6.215109	-1.247143	0.005075
H	1.915403	5.027833	-0.505474
H	3.529947	4.577693	0.068454
H	2.167986	4.590494	1.201741

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	1.445654
O1	C21	1.321465
O2	C22	1.412892
O2	C10	1.350341
O3	C21	1.213885
N4	H27	1.008409
N4	N5	1.363637
N4	C7	1.391176
N5	H36	1.013589
N5	C21	1.359314
C6	C8	1.398529
C6	C11	1.387712
C6	C9	1.476872
C7	C8	1.385663
C7	C10	1.408886
C8	H23	1.082559
C9	C14	1.396310
C9	C15	1.396457
C10	C12	1.383939
C11	H24	1.082394
C11	C12	1.391417
C12	H25	1.081980
C13	H26	1.092079
C13	C16	1.514580
C13	C17	1.512920
C14	H28	1.083149
C14	C18	1.386897
C15	H29	1.083268
C15	C19	1.387116
C16	H30	1.091411
C16	H32	1.090524
C16	H31	1.090597
C17	H35	1.091246
C17	H33	1.090142
C17	H34	1.090730
C18	C20	1.388262
C18	H37	1.082637
C19	C20	1.388352
C19	H38	1.082673
C20	H39	1.082432
C22	H40	1.093426
C22	H41	1.087927
C22	H42	1.093298

Solvation input


CPCM Dielectric	-0.03139240Eh
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	-995.13846869	Eh
Nuclear Repulsion	1758.33159384	Eh
Electronic Energy	-2753.47006253	Eh
One Electron Energy	-4846.63811002	Eh
Two Electron Energy	2093.16804749	Eh
Potential Energy	-1985.92205376	Eh
Kinetic Energy	990.78358506	Eh
Virial Ratio	2.00439539
Dispersion correction	-0.017659310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61150	-4.14576	0.46574
y	-3.88832	5.57402	1.68570
z	9.86360	-9.22922	0.63438
μ [Debye]			4.72865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13846869	Eh
Final Single Point Energy	-995.156128
CPCM Dielectric	-0.0313924	Eh
Nuclear Repulsion	1758.33159384	Eh
Dispersion correction	-0.017659310	Eh

Report data

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