Bifenazate_CONF24_gas

Title:	Bifenazate_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345008
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_CONF24_gas
O	2.296897	-1.512024	0.172760
O	2.527531	2.586026	-0.180862
O	1.636978	-3.072519	-1.323479
N	1.991348	0.411574	-1.590950
N	1.907646	-0.908627	-1.927971
C	-1.313121	1.026787	-0.008172
C	0.977568	0.965365	-0.810864
C	-0.299607	0.434648	-0.765001
C	-2.661813	0.429771	0.027000
C	1.254500	2.134967	-0.082845
C	-1.020051	2.178269	0.706216
C	0.255939	2.728793	0.667441
C	2.190091	-2.419156	1.280901
C	-2.832754	-0.952508	0.100942
C	-3.800653	1.233993	-0.012303
C	3.129982	-1.891889	2.345968
C	0.750636	-2.483077	1.757954
C	-4.099833	-1.512510	0.134199
C	-5.068326	0.675682	0.024682
C	-5.223936	-0.700711	0.097331
C	1.916818	-1.939722	-1.026108
C	2.886908	3.736529	0.537510
H	-0.528520	-0.446345	-1.350935
H	-1.775769	2.641914	1.326217
H	0.456280	3.620137	1.246381
H	2.516039	-3.412181	0.961487
H	2.923570	0.707791	-1.350183
H	-1.963304	-1.596260	0.154914
H	-3.691531	2.307850	-0.098878
H	2.833298	-0.895823	2.677323
H	3.114896	-2.552066	3.212925
H	4.156251	-1.842313	1.982336
H	0.383975	-1.491553	2.027507
H	0.676380	-3.123371	2.637509
H	0.095871	-2.900549	0.993782
H	1.592218	-1.126603	-2.858820
H	-4.208659	-2.587472	0.196232
H	-5.938210	1.318355	-0.014337
H	-6.213429	-1.137566	0.123156
H	2.767390	3.602648	1.617208
H	2.308538	4.612152	0.227057
H	3.937397	3.922156	0.325151

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	1.328409
O1	C13	1.436061
O2	C10	1.354131
O2	C22	1.403163
O3	C21	1.204147
N4	C7	1.393904
N4	H27	1.007349
N4	N5	1.365108
N5	C21	1.369890
N5	H36	1.006722
C6	C9	1.475342
C6	C8	1.396649
C6	C11	1.386417
C7	C10	1.405230
C7	C8	1.383814
C8	H23	1.082529
C9	C15	1.394731
C9	C14	1.394770
C10	C12	1.382998
C11	C12	1.390227
C11	H24	1.081886
C12	H25	1.081574
C13	C17	1.517793
C13	H26	1.092871
C13	C16	1.515181
C14	H28	1.083177
C14	C18	1.385712
C15	C19	1.385667
C15	H29	1.082853
C16	H30	1.090855
C16	H32	1.089915
C16	H31	1.089805
C17	H33	1.090972
C17	H34	1.090462
C17	H35	1.089476
C18	C20	1.387078
C18	H37	1.082236
C19	H38	1.082243
C19	C20	1.387065
C20	H39	1.081945
C22	H42	1.087695
C22	H41	1.094353
C22	H40	1.094512

Total SCF energy

	Value	Units
Total Energy	-995.11622959	Eh
Nuclear Repulsion	1811.16232826	Eh
Electronic Energy	-2806.27855785	Eh
One Electron Energy	-4951.26338025	Eh
Two Electron Energy	2144.98482240	Eh
Potential Energy	-1985.95727336	Eh
Kinetic Energy	990.84104377	Eh
Virial Ratio	2.00431470
Dispersion correction	-0.020141486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98190	-2.44190	0.54000
y	-0.66766	1.75851	1.09085
z	12.92196	-12.09317	0.82879
μ [Debye]			3.74295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11622959	Eh
Final Single Point Energy	-995.13637108
Nuclear Repulsion	1811.16232826	Eh
Dispersion correction	-0.020141486	Eh

Report data

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