Bifenazate_CONF64_gas

Title:	Bifenazate_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344966
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_CONF64_gas
O	2.249131	-1.457708	0.417361
O	2.360691	2.600207	-0.228872
O	1.901834	-3.173126	-1.013832
N	1.909183	0.317114	-1.485645
N	1.848529	-1.025013	-1.720794
C	-1.478928	1.035170	-0.137803
C	0.850148	0.923689	-0.810973
C	-0.424935	0.387467	-0.786402
C	-2.834738	0.454096	-0.150993
C	1.086237	2.146856	-0.160436
C	-1.225696	2.238418	0.502619
C	0.049989	2.789667	0.491733
C	2.354410	-2.330419	1.553259
C	-3.354146	-0.122839	-1.309508
C	-3.636061	0.478043	0.990324
C	3.755090	-2.906521	1.643677
C	1.986711	-1.488018	2.758176
C	-4.632381	-0.657354	-1.327895
C	-4.916195	-0.051879	0.972477
C	-5.420434	-0.622401	-0.186933
C	1.993180	-1.997374	-0.769183
C	2.686474	3.783539	0.451328
H	-0.604101	-0.567828	-1.262748
H	-2.028619	2.775857	0.989485
H	0.213812	3.733766	0.993382
H	1.634374	-3.144836	1.440785
H	2.823503	0.642732	-1.213333
H	-2.759320	-0.128659	-2.214375
H	-3.243007	0.896667	1.908528
H	3.841018	-3.537349	2.529033
H	3.989858	-3.521116	0.776051
H	4.500329	-2.113601	1.725386
H	2.686391	-0.661781	2.892479
H	2.011443	-2.098562	3.660699
H	0.984429	-1.072378	2.657872
H	1.695498	-1.326329	-2.668482
H	-5.018077	-1.093708	-2.240166
H	-5.518790	-0.027678	1.871170
H	-6.419596	-1.037252	-0.201038
H	2.132210	4.645288	0.066645
H	3.748262	3.955492	0.289342
H	2.505111	3.703154	1.527800

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	1.436305
O1	C21	1.328396
O2	C22	1.403240
O2	C10	1.354416
O3	C21	1.204404
N4	N5	1.363920
N4	H27	1.008049
N4	C7	1.394514
N5	H36	1.006142
N5	C21	1.368201
C6	C8	1.396818
C6	C11	1.386388
C6	C9	1.475141
C7	C8	1.383465
C7	C10	1.405373
C8	H23	1.082402
C9	C15	1.394739
C9	C14	1.394559
C10	C12	1.382874
C11	H24	1.081926
C11	C12	1.389736
C12	H25	1.081579
C13	H26	1.092876
C13	C16	1.517226
C13	C17	1.515476
C14	H28	1.082883
C14	C18	1.385615
C15	H29	1.082976
C15	C19	1.385597
C16	H30	1.090497
C16	H32	1.091229
C16	H31	1.088861
C17	H34	1.089919
C17	H33	1.090989
C17	H35	1.089673
C18	H37	1.082314
C18	C20	1.387099
C19	H38	1.082292
C19	C20	1.387077
C20	H39	1.081954
C22	H40	1.094441
C22	H41	1.087750
C22	H42	1.094599

Total SCF energy

	Value	Units
Total Energy	-995.11639599	Eh
Nuclear Repulsion	1782.89329453	Eh
Electronic Energy	-2778.00969052	Eh
One Electron Energy	-4894.83435444	Eh
Two Electron Energy	2116.82466392	Eh
Potential Energy	-1985.95486931	Eh
Kinetic Energy	990.83847332	Eh
Virial Ratio	2.00431748
Dispersion correction	-0.018522351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.47434	-5.90811	0.56623
y	-0.41345	1.52020	1.10675
z	12.64710	-11.91009	0.73701
μ [Debye]			3.67349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11639599	Eh
Final Single Point Energy	-995.13491834
Nuclear Repulsion	1782.89329453	Eh
Dispersion correction	-0.018522351	Eh

Report data

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