Bifenazate_CONF177_water

Title:	Bifenazate_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344867
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_CONF177_water
O	1.980298	-2.537011	0.818426
O	2.291924	3.126534	-0.591219
O	2.292718	-1.092269	-0.897425
N	2.144853	0.944063	0.929812
N	2.192851	-0.385287	1.256346
C	-1.394639	1.267791	-0.162102
C	0.985307	1.410445	0.300598
C	-0.240202	0.785739	0.460992
C	-2.681977	0.568059	0.017573
C	1.061237	2.571456	-0.489530
C	-1.298543	2.407205	-0.949037
C	-0.079147	3.056690	-1.107752
C	1.951403	-3.705253	-0.037568
C	-3.050353	0.051258	1.261318
C	-3.560839	0.404370	-1.054910
C	3.191531	-4.526957	0.239998
C	0.666622	-4.448674	0.256410
C	-4.258319	-0.610324	1.426868
C	-4.768133	-0.258363	-0.889944
C	-5.122468	-0.768813	0.351746
C	2.156739	-1.335407	0.283484
C	2.454838	4.242102	-1.447081
H	-0.302167	-0.113575	1.061293
H	-2.176447	2.815468	-1.432728
H	-0.038513	3.946962	-1.720765
H	1.952242	-3.384013	-1.079193
H	3.007764	1.269650	0.518661
H	-2.394521	0.181140	2.113479
H	-3.290261	0.780652	-2.033740
H	3.222175	-4.865732	1.276703
H	3.197540	-5.408613	-0.400741
H	4.099937	-3.960261	0.032524
H	0.623861	-4.783603	1.293951
H	0.601959	-5.329490	-0.382043
H	-0.207099	-3.828081	0.054826
H	1.960095	-0.628278	2.208336
H	-4.527371	-0.997177	2.401244
H	-5.430118	-0.382980	-1.737090
H	-6.063818	-1.286815	0.480196
H	3.509386	4.505218	-1.414713
H	1.869263	5.101530	-1.111524
H	2.182410	4.006488	-2.478739

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	1.327082
O1	C13	1.448568
O2	C10	1.353899
O2	C22	1.415462
O3	C21	1.213323
N4	N5	1.369708
N4	H27	1.009786
N4	C7	1.399275
N5	C21	1.360328
N5	H36	1.009705
C6	C11	1.388080
C6	C8	1.397621
C6	C9	1.476193
C7	C10	1.406419
C7	C8	1.384867
C8	H23	1.083036
C9	C14	1.396311
C9	C15	1.396214
C10	C12	1.384964
C11	H24	1.082290
C11	C12	1.390665
C12	H25	1.081675
C13	C17	1.513195
C13	C16	1.513327
C13	H26	1.090036
C14	H28	1.083127
C14	C18	1.387184
C15	H29	1.083009
C15	C19	1.387079
C16	H30	1.091084
C16	H32	1.090592
C16	H31	1.089908
C17	H35	1.090486
C17	H34	1.089789
C17	H33	1.091099
C18	H37	1.082337
C18	C20	1.388438
C19	H38	1.082317
C19	C20	1.388491
C20	H39	1.082111
C22	H40	1.087359
C22	H41	1.092755
C22	H42	1.092726

Solvation input


CPCM Dielectric	-0.03684507Eh
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	-995.13079761	Eh
Nuclear Repulsion	1759.05916365	Eh
Electronic Energy	-2754.18996126	Eh
One Electron Energy	-4848.69077923	Eh
Two Electron Energy	2094.50081797	Eh
Potential Energy	-1985.90960366	Eh
Kinetic Energy	990.77880606	Eh
Virial Ratio	2.00439250
Dispersion correction	-0.017573999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83104	-1.71856	0.11247
y	-11.64368	11.42923	-0.21445
z	-2.14285	2.61211	0.46926
μ [Debye]			1.34221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13079761	Eh
Final Single Point Energy	-995.1483716
CPCM Dielectric	-0.03684507	Eh
Nuclear Repulsion	1759.05916365	Eh
Dispersion correction	-0.017573999	Eh

Report data

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