Bifenazate_CONF334_water

Title:	Bifenazate_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344839
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_CONF334_water
O	2.104708	-2.807201	-0.321522
O	2.274790	3.311109	-0.565823
O	2.500004	-1.350636	1.361747
N	2.252353	0.659927	-0.467072
N	2.220693	-0.665622	-0.794135
C	-1.376367	1.388143	-0.115878
C	1.036495	1.340789	-0.388506
C	-0.173098	0.684973	-0.233827
C	-2.644805	0.658356	0.076206
C	1.052004	2.748392	-0.424189
C	-1.343966	2.774219	-0.170298
C	-0.137116	3.449365	-0.323934
C	2.084816	-3.946555	0.569481
C	-2.699144	-0.476826	0.887985
C	-3.821224	1.087276	-0.541770
C	0.722900	-4.071002	1.222362
C	2.431160	-5.149023	-0.280552
C	-3.891231	-1.159497	1.077998
C	-5.013317	0.404155	-0.352519
C	-5.054487	-0.721833	0.458920
C	2.285231	-1.595585	0.193692
C	2.359964	4.722321	-0.631126
H	-0.195717	-0.397260	-0.225675
H	-2.254677	3.349812	-0.068602
H	-0.144411	4.530652	-0.350844
H	2.854525	-3.810999	1.332362
H	2.997308	1.153894	-0.934652
H	-1.805066	-0.820394	1.393914
H	-3.802017	1.952350	-1.193068
H	0.474126	-3.197252	1.824569
H	-0.059683	-4.210902	0.475119
H	0.714304	-4.937883	1.883426
H	2.469596	-6.038516	0.347312
H	3.406236	-5.035790	-0.755216
H	1.683804	-5.319177	-1.057141
H	1.853881	-0.935036	-1.700340
H	-3.911887	-2.031369	1.718992
H	-5.911687	0.749519	-0.847639
H	-5.985189	-1.253470	0.607296
H	3.413435	4.962760	-0.752460
H	1.994980	5.193818	0.284537
H	1.806868	5.124431	-1.483505

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	1.328927
O1	C13	1.446516
O2	C10	1.353483
O2	C22	1.415287
O3	C21	1.212633
N4	N5	1.365669
N4	C7	1.395728
N4	H27	1.008758
N5	C21	1.358234
N5	H36	1.014072
C6	C8	1.398648
C6	C11	1.387522
C6	C9	1.475947
C7	C10	1.408141
C7	C8	1.384607
C8	H23	1.082500
C9	C15	1.396363
C9	C14	1.396630
C10	C12	1.383987
C11	H24	1.082148
C11	C12	1.391371
C12	H25	1.081646
C13	C16	1.515439
C13	H26	1.092161
C13	C17	1.512759
C14	C18	1.386801
C14	H28	1.083226
C15	C19	1.386923
C15	H29	1.083010
C16	H30	1.089945
C16	H32	1.090212
C16	H31	1.091045
C17	H34	1.090367
C17	H35	1.091139
C17	H33	1.089444
C18	H37	1.082340
C18	C20	1.388514
C19	H38	1.082353
C19	C20	1.388516
C20	H39	1.082063
C22	H42	1.092775
C22	H40	1.087352
C22	H41	1.092685

Solvation input


CPCM Dielectric	-0.04123902Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13172137	Eh
Nuclear Repulsion	1746.33655265	Eh
Electronic Energy	-2741.46827402	Eh
One Electron Energy	-4822.88256623	Eh
Two Electron Energy	2081.41429222	Eh
Potential Energy	-1985.90853041	Eh
Kinetic Energy	990.77680905	Eh
Virial Ratio	2.00439545
Dispersion correction	-0.017616437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37367	0.16519	-0.20848
y	-10.36716	10.56642	0.19926
z	0.29682	-2.01071	-1.71389
μ [Debye]			4.41761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13172137	Eh
Final Single Point Energy	-995.1493378
CPCM Dielectric	-0.04123902	Eh
Nuclear Repulsion	1746.33655265	Eh
Dispersion correction	-0.017616437	Eh

Report data

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