Bifenazate_CONF40_gas

Title:	Bifenazate_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344974
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_CONF40_gas
O	2.253507	-1.524360	0.299058
O	2.541927	2.616075	-0.317737
O	1.659972	-3.135647	-1.171823
N	2.064736	0.332260	-1.558721
N	1.986518	-1.000387	-1.842914
C	-1.277420	1.017506	-0.083111
C	1.023268	0.932415	-0.854070
C	-0.247105	0.387545	-0.784777
C	-2.617586	0.404548	-0.016452
C	1.273491	2.155166	-0.206993
C	-1.010829	2.221016	0.550467
C	0.257357	2.786664	0.486230
C	2.021705	-2.367693	1.438751
C	-3.199930	-0.178157	-1.141455
C	-3.335826	0.393662	1.178968
C	2.932587	-1.853641	2.535356
C	0.554674	-2.311742	1.825703
C	-4.460078	-0.750869	-1.074647
C	-4.597553	-0.174835	1.246477
C	-5.165470	-0.750430	0.119751
C	1.935134	-1.995242	-0.901578
C	2.876184	3.815205	0.329812
H	-0.444582	-0.564794	-1.260152
H	-1.797289	2.745136	1.076989
H	0.432128	3.730981	0.983632
H	2.296764	-3.394195	1.184293
H	2.988537	0.636792	-1.296666
H	-2.670065	-0.160154	-2.085747
H	-2.890181	0.815272	2.071354
H	2.689839	-0.823960	2.801529
H	2.817489	-2.466961	3.428834
H	3.979834	-1.894247	2.235878
H	0.382277	-2.911179	2.720164
H	-0.084274	-2.708579	1.037869
H	0.244915	-1.287193	2.035825
H	1.719279	-1.253462	-2.779873
H	-4.896292	-1.191549	-1.961667
H	-5.134800	-0.177598	2.185976
H	-6.149947	-1.196128	0.172059
H	3.929217	3.996909	0.127099
H	2.734542	3.752320	1.413321
H	2.297115	4.662524	-0.050157

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	1.328389
O1	C13	1.436608
O2	C10	1.354116
O2	C22	1.403196
O3	C21	1.203856
N4	C7	1.393332
N4	H27	1.007383
N4	N5	1.364856
N5	C21	1.370580
N5	H36	1.006656
C6	C11	1.385976
C6	C8	1.396687
C6	C9	1.475197
C7	C10	1.405859
C7	C8	1.384028
C8	H23	1.082556
C9	C15	1.394638
C9	C14	1.394382
C10	C12	1.382706
C11	H24	1.081872
C11	C12	1.390101
C12	H25	1.081521
C13	C17	1.518237
C13	H26	1.092755
C13	C16	1.515420
C14	C18	1.385798
C14	H28	1.082944
C15	C19	1.385533
C15	H29	1.082916
C16	H30	1.090879
C16	H32	1.089983
C16	H31	1.089822
C17	H35	1.090781
C17	H33	1.090461
C17	H34	1.089228
C18	C20	1.387143
C18	H37	1.082260
C19	H38	1.082266
C19	C20	1.386849
C20	H39	1.081932
C22	H40	1.087652
C22	H42	1.094371
C22	H41	1.094536

Total SCF energy

	Value	Units
Total Energy	-995.11595817	Eh
Nuclear Repulsion	1811.77426668	Eh
Electronic Energy	-2806.89022485	Eh
One Electron Energy	-4952.55515684	Eh
Two Electron Energy	2145.66493199	Eh
Potential Energy	-1985.95711895	Eh
Kinetic Energy	990.84116077	Eh
Virial Ratio	2.00431431
Dispersion correction	-0.019965863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.04163	-1.58890	0.45273
y	0.06467	1.06970	1.13437
z	12.92994	-12.15864	0.77130
μ [Debye]			3.67170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11595817	Eh
Final Single Point Energy	-995.13592404
Nuclear Repulsion	1811.77426668	Eh
Dispersion correction	-0.019965863	Eh

Report data

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