Bifenazate_CONF91_gas

Title:	Bifenazate_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344960
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_CONF91_gas
O	2.112523	-2.760883	-0.155739
O	2.326889	3.127849	-0.632478
O	2.438847	-0.899663	1.091373
N	2.112839	0.562475	-1.231049
N	2.132137	-0.797419	-1.157445
C	-1.364677	1.302043	-0.146843
C	0.985965	1.227815	-0.743862
C	-0.238004	0.604481	-0.587395
C	-2.645903	0.595947	0.041281
C	1.092683	2.599617	-0.459417
C	-1.242463	2.655423	0.125499
C	-0.020005	3.299507	-0.029170
C	2.134246	-3.613244	1.000602
C	-2.681887	-0.669984	0.626340
C	-3.851821	1.175081	-0.352571
C	0.773226	-3.616046	1.673553
C	2.541052	-4.987618	0.509294
C	-3.882663	-1.336111	0.810137
C	-5.054135	0.511915	-0.165170
C	-5.075294	-0.747582	0.415559
C	2.242553	-1.445861	0.039540
C	2.535590	4.469892	-0.279564
H	-0.332202	-0.446126	-0.829358
H	-2.090353	3.214832	0.498047
H	0.048177	4.352406	0.208543
H	2.883879	-3.239509	1.702446
H	2.991955	0.989620	-0.983461
H	-1.759773	-1.125930	0.965738
H	-3.844569	2.146359	-0.831264
H	0.784126	-4.285948	2.533903
H	0.504192	-2.624118	2.034640
H	-0.001287	-3.964238	0.988238
H	2.596546	-5.678480	1.350390
H	3.519518	-4.966798	0.030042
H	1.817979	-5.386769	-0.203245
H	1.965142	-1.309424	-2.007295
H	-3.887916	-2.313603	1.274670
H	-5.977849	0.976957	-0.484349
H	-6.014031	-1.265851	0.560187
H	2.319615	4.655275	0.777160
H	1.933250	5.153738	-0.885852
H	3.586795	4.681089	-0.462320

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	1.335786
O1	C13	1.436703
O2	C22	1.403276
O2	C10	1.353604
O3	C21	1.201339
N4	N5	1.362021
N4	H27	1.008265
N4	C7	1.396379
N5	C21	1.365812
N5	H36	1.006122
C6	C8	1.396449
C6	C11	1.385909
C6	C9	1.474958
C7	C10	1.405040
C7	C8	1.382435
C8	H23	1.082217
C9	C15	1.394544
C9	C14	1.395052
C10	C12	1.383124
C11	C12	1.390385
C11	H24	1.081965
C12	H25	1.081551
C13	C17	1.515183
C13	H26	1.092800
C13	C16	1.518304
C14	H28	1.083223
C14	C18	1.385413
C15	C19	1.385809
C15	H29	1.082858
C16	H30	1.090454
C16	H31	1.089350
C16	H32	1.091222
C17	H33	1.089868
C17	H34	1.089730
C17	H35	1.090811
C18	C20	1.387237
C18	H37	1.082270
C19	H38	1.082306
C19	C20	1.387093
C20	H39	1.082011
C22	H42	1.087675
C22	H40	1.094385
C22	H41	1.094552

Total SCF energy

	Value	Units
Total Energy	-995.11719846	Eh
Nuclear Repulsion	1764.34469257	Eh
Electronic Energy	-2759.46189103	Eh
One Electron Energy	-4857.92647621	Eh
Two Electron Energy	2098.46458518	Eh
Potential Energy	-1985.95507265	Eh
Kinetic Energy	990.83787419	Eh
Virial Ratio	2.00431889
Dispersion correction	-0.018258724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76631	-0.46442	0.30189
y	-9.92528	9.78371	-0.14157
z	5.37631	-5.67224	-0.29593
μ [Debye]			1.13318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11719846	Eh
Final Single Point Energy	-995.13545718
Nuclear Repulsion	1764.34469257	Eh
Dispersion correction	-0.018258724	Eh

Report data

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