Bifenazate_CONF45_water

Title:	Bifenazate_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344821
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_CONF45_water
O	2.026505	-1.378201	0.386645
O	2.428045	2.586683	-0.271157
O	1.784631	-3.135657	-1.012105
N	1.982098	0.331963	-1.594619
N	1.935633	-1.022106	-1.798722
C	-1.395517	0.976348	-0.176939
C	0.920322	0.923287	-0.903853
C	-0.352843	0.379768	-0.891510
C	-2.737633	0.361225	-0.163026
C	1.160251	2.117635	-0.202142
C	-1.136196	2.147233	0.523632
C	0.131844	2.717144	0.505399
C	1.915750	-2.187130	1.578960
C	-3.270088	-0.231164	-1.309867
C	-3.506512	0.355368	1.002899
C	3.284832	-2.696474	1.974532
C	1.290746	-1.295515	2.630180
C	-4.531454	-0.808398	-1.292540
C	-4.768396	-0.220056	1.020046
C	-5.287144	-0.804570	-0.127601
C	1.905002	-1.943329	-0.801963
C	2.766471	3.726834	0.495610
H	-0.536148	-0.547246	-1.420896
H	-1.923925	2.641181	1.077275
H	0.300304	3.633521	1.054878
H	1.248927	-3.027604	1.377443
H	2.895480	0.645131	-1.297315
H	-2.702140	-0.225218	-2.232055
H	-3.106999	0.787094	1.912255
H	3.968961	-1.870758	2.176341
H	3.204481	-3.295090	2.881977
H	3.721603	-3.327622	1.200245
H	1.926805	-0.440293	2.863628
H	1.143323	-1.863891	3.548127
H	0.316255	-0.925768	2.308321
H	1.781614	-1.343616	-2.742605
H	-4.927624	-1.255891	-2.194939
H	-5.344035	-0.219751	1.936597
H	-6.271382	-1.254049	-0.114134
H	3.827016	3.903912	0.333707
H	2.595236	3.564600	1.562508
H	2.210146	4.611142	0.175862

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	1.321712
O1	C13	1.445077
O2	C10	1.353540
O2	C22	1.415065
O3	C21	1.216674
N4	N5	1.370153
N4	H27	1.010312
N4	C7	1.397923
N5	C21	1.357615
N5	H36	1.008963
C6	C11	1.388891
C6	C8	1.397744
C6	C9	1.476430
C7	C10	1.405856
C7	C8	1.384382
C8	H23	1.083146
C9	C15	1.396635
C9	C14	1.396308
C10	C12	1.384791
C11	H24	1.082138
C11	C12	1.390344
C12	H25	1.081690
C13	C17	1.513496
C13	H26	1.091631
C13	C16	1.513372
C14	H28	1.083066
C14	C18	1.387279
C15	H29	1.083017
C15	C19	1.386996
C16	H30	1.091131
C16	H31	1.090071
C16	H32	1.090246
C17	H33	1.091088
C17	H35	1.090843
C17	H34	1.089684
C18	C20	1.388584
C18	H37	1.082370
C19	H38	1.082324
C19	C20	1.388470
C20	H39	1.082099
C22	H42	1.092583
C22	H40	1.087348
C22	H41	1.092663

Solvation input


CPCM Dielectric	-0.03581022Eh
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	-995.12963303	Eh
Nuclear Repulsion	1805.80650426	Eh
Electronic Energy	-2800.93613729	Eh
One Electron Energy	-4941.62895395	Eh
Two Electron Energy	2140.69281666	Eh
Potential Energy	-1985.91999192	Eh
Kinetic Energy	990.79035890	Eh
Virial Ratio	2.00437961
Dispersion correction	-0.019543188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.45097	-3.87315	0.57782
y	0.02365	1.61147	1.63512
z	13.54527	-12.34349	1.20178
μ [Debye]			5.36298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12963303	Eh
Final Single Point Energy	-995.14917621
CPCM Dielectric	-0.03581022	Eh
Nuclear Repulsion	1805.80650426	Eh
Dispersion correction	-0.019543188	Eh

Report data

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