Bifenazate_CONF123_gas

Title:	Bifenazate_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345028
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_CONF123_gas
O	2.047370	-2.772940	0.082150
O	2.237389	3.071950	-0.693960
O	2.333069	-0.836402	1.218965
N	2.012745	0.483760	-1.184720
N	2.020696	-0.869771	-1.030608
C	-1.491330	1.309237	-0.258392
C	0.878247	1.182591	-0.765661
C	-0.358413	0.580556	-0.627192
C	-2.790022	0.628665	-0.096712
C	0.992260	2.564343	-0.537871
C	-1.360309	2.670980	-0.036327
C	-0.125266	3.294139	-0.174997
C	2.156515	-3.562643	1.278212
C	-3.971519	1.217382	-0.546706
C	-2.868385	-0.622648	0.514767
C	1.416393	-4.855498	0.999892
C	3.614296	-3.791298	1.631323
C	-5.190523	0.577327	-0.390019
C	-4.085831	-1.265717	0.668627
C	-5.253485	-0.668393	0.216799
C	2.150596	-1.446744	0.200309
C	2.450195	4.426804	-0.398039
H	-0.455368	-0.478206	-0.828363
H	-2.213146	3.255504	0.282133
H	-0.051760	4.355266	0.020728
H	1.666842	-3.030055	2.097339
H	2.887056	0.920007	-0.935084
H	-3.931277	2.176755	-1.047090
H	-1.967088	-1.084400	0.898564
H	1.439420	-5.492711	1.883772
H	0.372104	-4.670453	0.749241
H	1.873648	-5.407862	0.178035
H	3.687069	-4.419522	2.519731
H	4.124032	-2.854117	1.849602
H	4.140279	-4.297067	0.820170
H	1.898897	-1.432094	-1.855864
H	-6.094412	1.050056	-0.751889
H	-4.123916	-2.233333	1.152015
H	-6.204985	-1.169321	0.337181
H	1.874217	5.087168	-1.053692
H	3.508713	4.619178	-0.558029
H	2.204723	4.664002	0.641683

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	1.335445
O1	C13	1.437396
O2	C22	1.403027
O2	C10	1.353652
O3	C21	1.201447
N4	N5	1.362299
N4	H27	1.008489
N4	C7	1.396804
N5	H36	1.006027
N5	C21	1.365624
C6	C9	1.475100
C6	C11	1.385938
C6	C8	1.396600
C7	C10	1.405036
C7	C8	1.382370
C8	H23	1.082057
C9	C14	1.394639
C9	C15	1.394931
C10	C12	1.383165
C11	C12	1.390283
C11	H24	1.081858
C12	H25	1.081528
C13	C16	1.515492
C13	C17	1.517266
C13	H26	1.092885
C14	H28	1.082774
C14	C18	1.385710
C15	H29	1.082983
C15	C19	1.385419
C16	H32	1.090705
C16	H30	1.089869
C16	H31	1.089774
C17	H33	1.090518
C17	H34	1.088937
C17	H35	1.091068
C18	C20	1.387087
C18	H37	1.082330
C19	H38	1.082310
C19	C20	1.387213
C20	H39	1.082023
C22	H41	1.087688
C22	H42	1.094322
C22	H40	1.094400

Total SCF energy

	Value	Units
Total Energy	-995.11736645	Eh
Nuclear Repulsion	1749.35739995	Eh
Electronic Energy	-2744.47476640	Eh
One Electron Energy	-4827.98933792	Eh
Two Electron Energy	2083.51457152	Eh
Potential Energy	-1985.95571857	Eh
Kinetic Energy	990.83835211	Eh
Virial Ratio	2.00431858
Dispersion correction	-0.017505519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41495	-4.01590	0.39905
y	-9.95390	9.77612	-0.17778
z	5.66985	-5.94813	-0.27828
μ [Debye]			1.31656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11736645	Eh
Final Single Point Energy	-995.13487197
Nuclear Repulsion	1749.35739995	Eh
Dispersion correction	-0.017505519	Eh

Report data

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