Bifenazate_CONF170_gas

Title:	Bifenazate_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345016
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_CONF170_gas
O	2.272579	-2.805711	-0.195198
O	2.236779	3.048118	-0.561174
O	2.540811	-0.924957	1.035432
N	1.941437	0.512262	-1.231606
N	1.931195	-0.849227	-1.152390
C	-1.512571	1.330207	-0.125594
C	0.832411	1.197707	-0.731664
C	-0.410925	0.608806	-0.591368
C	-2.827971	0.676874	0.015735
C	0.986034	2.554507	-0.400113
C	-1.342065	2.667214	0.198801
C	-0.099496	3.275332	0.062858
C	2.609139	-3.654662	0.914978
C	-3.628538	0.919316	1.131670
C	-3.306768	-0.194935	-0.961883
C	1.404058	-3.850436	1.815630
C	3.102992	-4.955267	0.314462
C	-4.867948	0.314252	1.264261
C	-4.545211	-0.802497	-0.829903
C	-5.331988	-0.550455	0.284224
C	2.274103	-1.487020	0.007164
C	2.504435	4.349574	-0.109640
H	-0.522309	-0.443963	-0.815534
H	-2.184057	3.256555	0.537026
H	0.000558	4.321267	0.319451
H	3.414837	-3.185560	1.485510
H	2.827253	0.922984	-0.975731
H	-3.263688	1.570083	1.916324
H	-2.712853	-0.378044	-1.848722
H	0.574107	-4.299725	1.268290
H	1.662075	-4.517601	2.638745
H	1.069130	-2.908638	2.247256
H	2.324767	-5.441497	-0.275290
H	3.397933	-5.641685	1.107866
H	3.969503	-4.795314	-0.326952
H	1.881672	-1.358477	-2.018828
H	-5.469430	0.510842	2.142276
H	-4.900907	-1.468404	-1.605470
H	-6.299562	-1.023682	0.387232
H	2.289265	4.466081	0.957002
H	1.939076	5.103709	-0.665910
H	3.565470	4.524954	-0.272519

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	1.437526
O1	C21	1.334128
O2	C22	1.403321
O2	C10	1.354236
O3	C21	1.201825
N4	H27	1.009373
N4	N5	1.363830
N4	C7	1.396322
N5	H36	1.006232
N5	C21	1.367089
C6	C8	1.396778
C6	C11	1.386323
C6	C9	1.475498
C7	C8	1.382885
C7	C10	1.405145
C8	H23	1.082118
C9	C14	1.394631
C9	C15	1.394645
C10	C12	1.382862
C11	H24	1.081975
C11	C12	1.390060
C12	H25	1.081587
C13	C16	1.517143
C13	H26	1.093029
C13	C17	1.515283
C14	H28	1.082726
C14	C18	1.385576
C15	H29	1.082935
C15	C19	1.385746
C16	H32	1.088789
C16	H31	1.090505
C16	H30	1.090991
C17	H33	1.090808
C17	H35	1.089880
C17	H34	1.089793
C18	C20	1.386912
C18	H37	1.082284
C19	C20	1.387019
C19	H38	1.082338
C20	H39	1.082014
C22	H40	1.094348
C22	H42	1.087696
C22	H41	1.094434

Total SCF energy

	Value	Units
Total Energy	-995.11750775	Eh
Nuclear Repulsion	1742.83489617	Eh
Electronic Energy	-2737.95240392	Eh
One Electron Energy	-4815.03914736	Eh
Two Electron Energy	2077.08674344	Eh
Potential Energy	-1985.95569094	Eh
Kinetic Energy	990.83818319	Eh
Virial Ratio	2.00431889
Dispersion correction	-0.017239600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.43361	-2.96088	0.47274
y	-10.27510	10.06354	-0.21156
z	5.52990	-5.78902	-0.25912
μ [Debye]			1.47200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11750775	Eh
Final Single Point Energy	-995.13474735
Nuclear Repulsion	1742.83489617	Eh
Dispersion correction	-0.017239600	Eh

Report data

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