Bifenazate_CONF139_gas

Title:	Bifenazate_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345023
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_CONF139_gas
O	2.097406	-2.762782	-0.249185
O	2.320946	3.109185	-0.579108
O	2.457628	-0.915223	1.009185
N	2.062662	0.574074	-1.280315
N	2.074718	-0.786988	-1.226123
C	-1.386865	1.312835	-0.107328
C	0.949006	1.236125	-0.758864
C	-0.280659	0.622173	-0.606487
C	-2.677732	0.619751	0.065056
C	1.081717	2.590537	-0.409872
C	-1.238424	2.648935	0.230506
C	-0.010906	3.283717	0.079121
C	2.154450	-3.628069	0.896732
C	-3.442350	0.814444	1.214773
C	-3.161934	-0.253126	-0.909078
C	0.815702	-3.637705	1.612502
C	2.544776	-4.996500	0.375994
C	-4.650568	0.157901	1.385817
C	-4.369001	-0.912124	-0.738731
C	-5.119086	-0.709713	0.410313
C	2.227788	-1.450617	-0.041736
C	2.570245	4.408067	-0.109466
H	-0.380598	-0.428984	-0.843876
H	-2.085343	3.215795	0.594301
H	0.072823	4.328310	0.347401
H	2.926968	-3.262749	1.577903
H	2.947784	0.990750	-1.034507
H	-3.071057	1.466189	1.995645
H	-2.597001	-0.398412	-1.821553
H	0.020129	-3.988181	0.953143
H	0.858717	-4.309534	2.470454
H	0.550996	-2.648454	1.982833
H	3.503559	-4.968700	-0.141527
H	1.794561	-5.390432	-0.310940
H	2.634551	-5.695557	1.207285
H	1.898526	-1.287690	-2.080803
H	-5.223360	0.316020	2.290332
H	-4.729463	-1.579418	-1.511038
H	-6.061360	-1.224482	0.544588
H	2.359662	4.505190	0.960457
H	1.989162	5.161430	-0.651208
H	3.627586	4.602945	-0.275810

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	1.334845
O1	C13	1.437046
O2	C22	1.403499
O2	C10	1.354003
O3	C21	1.201627
N4	N5	1.362194
N4	H27	1.008703
N4	C7	1.396586
N5	H36	1.006093
N5	C21	1.366238
C6	C11	1.386120
C6	C9	1.475269
C6	C8	1.396376
C7	C10	1.404934
C7	C8	1.382835
C8	H23	1.082253
C9	C14	1.394416
C9	C15	1.394741
C10	C12	1.383271
C11	C12	1.390204
C11	H24	1.082104
C12	H25	1.081739
C13	C17	1.515297
C13	H26	1.092811
C13	C16	1.518113
C14	C18	1.385675
C14	H28	1.082770
C15	H29	1.082990
C15	C19	1.385751
C16	H31	1.090544
C16	H32	1.088959
C16	H30	1.091111
C17	H35	1.089855
C17	H33	1.089893
C17	H34	1.090818
C18	H37	1.082238
C18	C20	1.387037
C19	C20	1.387047
C19	H38	1.082438
C20	H39	1.082080
C22	H42	1.087942
C22	H40	1.094766
C22	H41	1.094851

Total SCF energy

	Value	Units
Total Energy	-995.11711755	Eh
Nuclear Repulsion	1759.69794334	Eh
Electronic Energy	-2754.81506089	Eh
One Electron Energy	-4848.73551583	Eh
Two Electron Energy	2093.92045494	Eh
Potential Energy	-1985.95268504	Eh
Kinetic Energy	990.83556749	Eh
Virial Ratio	2.00432115
Dispersion correction	-0.017730164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03919	-0.75846	0.28072
y	-10.10956	9.94920	-0.16036
z	5.53025	-5.76322	-0.23297
μ [Debye]			1.01288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11711755	Eh
Final Single Point Energy	-995.13484771
Nuclear Repulsion	1759.69794334	Eh
Dispersion correction	-0.017730164	Eh

Report data

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