Bifenazate_CONF297_octanol

Title:	Bifenazate_CONF297_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344913
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_CONF297_octanol
O	2.220841	-1.977178	0.097400
O	2.372865	2.906811	-0.527357
O	1.790344	-2.552724	2.240705
N	2.146904	0.560000	0.688375
N	2.028796	-0.396188	1.654181
C	-1.399319	1.206597	-0.210813
C	0.993522	1.179260	0.214592
C	-0.259751	0.599955	0.327585
C	-2.716899	0.553663	-0.077270
C	1.118466	2.409719	-0.460463
C	-1.256890	2.418525	-0.871282
C	-0.006524	3.016868	-0.990840
C	2.091660	-3.328738	-0.398374
C	-3.647795	0.598501	-1.117120
C	-3.062363	-0.133903	1.088280
C	0.894283	-3.362464	-1.325507
C	3.388612	-3.693232	-1.088792
C	-4.880086	-0.026398	-0.997351
C	-4.292262	-0.763356	1.206344
C	-5.207374	-0.713598	0.163738
C	1.994152	-1.726011	1.375737
C	2.568130	4.168275	-1.132675
H	-0.360549	-0.355571	0.825718
H	-2.120444	2.927869	-1.278949
H	0.068580	3.969049	-1.498992
H	1.924524	-4.007357	0.439085
H	2.952665	1.152109	0.815594
H	-3.399619	1.107202	-2.040482
H	-2.371211	-0.164656	1.921703
H	1.025484	-2.686010	-2.171776
H	0.758934	-4.370208	-1.718845
H	-0.021878	-3.084934	-0.801849
H	4.229902	-3.664475	-0.395292
H	3.603122	-3.022194	-1.922168
H	3.320831	-4.706901	-1.484331
H	1.734540	-0.121573	2.584284
H	-5.581155	0.012088	-1.821457
H	-4.539569	-1.286346	2.121426
H	-6.166507	-1.206745	0.254671
H	2.287224	4.163724	-2.189139
H	3.631466	4.385681	-1.057547
H	2.012468	4.958054	-0.619967

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	1.322353
O1	C13	1.445404
O2	C10	1.350960
O2	C22	1.412738
O3	C21	1.213739
N4	C7	1.392208
N4	N5	1.364194
N4	H27	1.007982
N5	H36	1.013455
N5	C21	1.359103
C6	C11	1.387543
C6	C9	1.476541
C6	C8	1.398750
C7	C10	1.409021
C7	C8	1.385300
C8	H23	1.082278
C9	C14	1.396376
C9	C15	1.396639
C10	C12	1.384028
C11	C12	1.391303
C11	H24	1.082289
C12	H25	1.081900
C13	C17	1.513809
C13	H26	1.090778
C13	C16	1.514736
C14	C18	1.386861
C14	H28	1.083035
C15	H29	1.083158
C15	C19	1.386651
C16	H32	1.091142
C16	H31	1.090221
C16	H30	1.091318
C17	H33	1.090659
C17	H35	1.090216
C17	H34	1.091248
C18	H37	1.082649
C18	C20	1.388340
C19	H38	1.082615
C19	C20	1.388140
C20	H39	1.082312
C22	H41	1.087931
C22	H42	1.093335
C22	H40	1.093181

Solvation input


CPCM Dielectric	-0.03149771Eh
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	-995.13753214	Eh
Nuclear Repulsion	1764.77653019	Eh
Electronic Energy	-2759.91406233	Eh
One Electron Energy	-4859.48852734	Eh
Two Electron Energy	2099.57446501	Eh
Potential Energy	-1985.91949738	Eh
Kinetic Energy	990.78196524	Eh
Virial Ratio	2.00439609
Dispersion correction	-0.017901901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.96377	-2.53782	0.42595
y	-5.59989	7.11484	1.51495
z	-9.38342	8.38438	-0.99904
μ [Debye]			4.73796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13753214	Eh
Final Single Point Energy	-995.15543404
CPCM Dielectric	-0.03149771	Eh
Nuclear Repulsion	1764.77653019	Eh
Dispersion correction	-0.017901901	Eh

Report data

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