Bifenazate_CONF362_water

Title:	Bifenazate_CONF362_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344828
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_CONF362_water
O	2.053839	-2.677602	0.916302
O	2.171844	3.253650	-0.587158
O	2.464670	-1.755447	-1.107416
N	2.114732	0.691047	0.068878
N	2.094396	-0.490041	0.752126
C	-1.525758	1.401160	-0.231917
C	0.899714	1.355348	-0.114821
C	-0.325579	0.721713	0.006351
C	-2.819890	0.705304	-0.086138
C	0.935676	2.712199	-0.488835
C	-1.469727	2.739233	-0.596656
C	-0.247230	3.391088	-0.721332
C	2.257504	-4.023586	0.429607
C	-3.012583	-0.253756	0.910846
C	-3.887846	0.994353	-0.938709
C	3.737446	-4.348711	0.404692
C	1.483419	-4.928341	1.362595
C	-4.231082	-0.901709	1.050305
C	-5.107236	0.348704	-0.797871
C	-5.285090	-0.603137	0.197451
C	2.221557	-1.658800	0.076936
C	2.278740	4.633554	-0.882693
H	-0.354228	-0.326983	0.274492
H	-2.378974	3.301619	-0.764318
H	-0.239084	4.437539	-0.994826
H	1.840082	-4.103413	-0.576198
H	2.882371	1.283438	0.350295
H	-2.210270	-0.484371	1.600726
H	-3.760497	1.718434	-1.733886
H	3.880254	-5.372026	0.056930
H	4.292049	-3.694297	-0.267601
H	4.173184	-4.270181	1.402112
H	1.586838	-5.961645	1.032612
H	0.420351	-4.686259	1.365711
H	1.858038	-4.865611	2.385588
H	1.768667	-0.500798	1.712182
H	-4.359284	-1.636260	1.834834
H	-5.918300	0.585007	-1.474507
H	-6.236286	-1.107304	0.307039
H	3.341014	4.865516	-0.892403
H	1.790359	5.250577	-0.124568
H	1.858503	4.873509	-1.862250

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	1.330647
O1	C13	1.445692
O2	C22	1.415239
O2	C10	1.353125
O3	C21	1.212903
N4	H27	1.009650
N4	N5	1.364628
N4	C7	1.396893
N5	C21	1.355747
N5	H36	1.013865
C6	C9	1.476565
C6	C11	1.388025
C6	C8	1.399589
C7	C10	1.407915
C7	C8	1.384745
C8	H23	1.082813
C9	C15	1.396766
C9	C14	1.396748
C10	C12	1.383550
C11	H24	1.082182
C11	C12	1.391028
C12	H25	1.081631
C13	C17	1.512698
C13	C16	1.515439
C13	H26	1.091905
C14	H28	1.082970
C14	C18	1.387095
C15	H29	1.082967
C15	C19	1.386943
C16	H31	1.089872
C16	H30	1.090186
C16	H32	1.091275
C17	H35	1.091233
C17	H33	1.089634
C17	H34	1.090288
C18	H37	1.082352
C18	C20	1.388322
C19	C20	1.388632
C19	H38	1.082359
C20	H39	1.082113
C22	H41	1.092697
C22	H40	1.087348
C22	H42	1.092570

Solvation input


CPCM Dielectric	-0.04237797Eh
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	-995.13166562	Eh
Nuclear Repulsion	1727.40051241	Eh
Electronic Energy	-2722.53217803	Eh
One Electron Energy	-4785.00336919	Eh
Two Electron Energy	2062.47119116	Eh
Potential Energy	-1985.90450153	Eh
Kinetic Energy	990.77283591	Eh
Virial Ratio	2.00439942
Dispersion correction	-0.016903277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03657	-4.04781	-0.01124
y	-10.08681	10.79409	0.70728
z	3.54690	-1.87762	1.66928
μ [Debye]			4.60821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13166562	Eh
Final Single Point Energy	-995.1485689
CPCM Dielectric	-0.04237797	Eh
Nuclear Repulsion	1727.40051241	Eh
Dispersion correction	-0.016903277	Eh

Report data

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