Bifenazate_CONF80_water

Title:	Bifenazate_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344810
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_CONF80_water
O	2.203584	-2.454553	1.049292
O	2.264446	3.087789	-0.831269
O	2.364706	-1.145269	-0.787841
N	2.145831	1.030555	0.854576
N	2.219725	-0.261133	1.295545
C	-1.396646	1.217555	-0.250392
C	0.984686	1.419305	0.182597
C	-0.230123	0.786121	0.386882
C	-2.674863	0.518383	-0.015403
C	1.041023	2.525688	-0.684125
C	-1.321900	2.309895	-1.104099
C	-0.110787	2.957796	-1.320058
C	2.181280	-3.670810	0.262839
C	-3.869764	1.233808	0.087556
C	-2.722211	-0.871787	0.109500
C	2.654674	-4.773231	1.184200
C	0.783352	-3.918816	-0.269109
C	-5.073321	0.580941	0.306796
C	-3.926158	-1.524856	0.328335
C	-5.107365	-0.801808	0.428505
C	2.263224	-1.291918	0.413178
C	2.412650	4.130944	-1.776166
H	-0.280123	-0.050431	1.072634
H	-2.201144	2.656149	-1.631435
H	-0.082374	3.796216	-2.002954
H	2.884333	-3.565022	-0.566338
H	3.008060	1.352319	0.439749
H	-3.856607	2.314276	0.015696
H	-1.813020	-1.453909	0.015445
H	2.693059	-5.713239	0.634882
H	3.655287	-4.572267	1.567923
H	1.977458	-4.906180	2.029101
H	0.774565	-4.841695	-0.849420
H	0.442505	-3.116866	-0.923677
H	0.067385	-4.028141	0.546888
H	2.053672	-0.428034	2.277154
H	-5.985826	1.156782	0.391687
H	-3.941491	-2.603687	0.413669
H	-6.046426	-1.311298	0.600345
H	2.141743	3.806724	-2.784058
H	3.464112	4.407926	-1.768170
H	1.817219	5.008117	-1.511808

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	1.326619
O1	C13	1.448546
O2	C10	1.354390
O2	C22	1.415262
O3	C21	1.214187
N4	N5	1.366884
N4	H27	1.009481
N4	C7	1.396761
N5	H36	1.009448
N5	C21	1.357565
C6	C9	1.475771
C6	C11	1.388384
C6	C8	1.397508
C7	C10	1.406579
C7	C8	1.385069
C8	H23	1.082855
C9	C14	1.396503
C9	C15	1.396573
C10	C12	1.384845
C11	C12	1.390399
C11	H24	1.082148
C12	H25	1.081713
C13	C17	1.516139
C13	H26	1.092250
C13	C16	1.512726
C14	H28	1.082935
C14	C18	1.386669
C15	H29	1.083670
C15	C19	1.387039
C16	H31	1.090347
C16	H32	1.090942
C16	H30	1.089421
C17	H34	1.089844
C17	H33	1.090204
C17	H35	1.091060
C18	H37	1.082342
C18	C20	1.388512
C19	H38	1.082309
C19	C20	1.388554
C20	H39	1.082102
C22	H41	1.087362
C22	H42	1.092637
C22	H40	1.092866

Solvation input


CPCM Dielectric	-0.03723794Eh
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	-995.13203919	Eh
Nuclear Repulsion	1766.82756882	Eh
Electronic Energy	-2761.95960801	Eh
One Electron Energy	-4864.17107549	Eh
Two Electron Energy	2102.21146748	Eh
Potential Energy	-1985.91284754	Eh
Kinetic Energy	990.78080836	Eh
Virial Ratio	2.00439172
Dispersion correction	-0.018305625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74060	-0.55007	0.19054
y	-11.36880	11.22642	-0.14239
z	-1.78987	2.32584	0.53597
μ [Debye]			1.49046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13203919	Eh
Final Single Point Energy	-995.15034481
CPCM Dielectric	-0.03723794	Eh
Nuclear Repulsion	1766.82756882	Eh
Dispersion correction	-0.018305625	Eh

Report data

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