Bifenazate_CONF40_water

Title:	Bifenazate_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344825
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_CONF40_water
O	2.128298	-1.437346	0.301808
O	2.507119	2.575995	-0.291229
O	1.645184	-3.126340	-1.122291
N	2.034101	0.329495	-1.630469
N	1.962381	-1.018696	-1.870311
C	-1.312867	0.960498	-0.143018
C	0.988311	0.917803	-0.914711
C	-0.286892	0.378956	-0.892353
C	-2.648357	0.333314	-0.103263
C	1.242085	2.103118	-0.201058
C	-1.039481	2.116350	0.575174
C	0.227423	2.688665	0.537752
C	1.861921	-2.198672	1.503862
C	-3.229815	-0.200745	-1.254538
C	-3.355814	0.249590	1.097290
C	3.125400	-2.193137	2.335402
C	0.685657	-1.548456	2.202746
C	-4.480984	-0.798090	-1.206782
C	-4.606782	-0.347619	1.145146
C	-5.175264	-0.874318	-0.006717
C	1.882814	-1.956851	-0.887962
C	2.847256	3.731606	0.451509
H	-0.486372	-0.535281	-1.437426
H	-1.814160	2.596645	1.158292
H	0.406879	3.595803	1.098908
H	1.608783	-3.223960	1.231665
H	2.956839	0.622433	-1.343241
H	-2.708619	-0.134683	-2.201669
H	-2.915642	0.637218	2.007679
H	3.413231	-1.179845	2.618733
H	2.962254	-2.763545	3.249512
H	3.955395	-2.654304	1.799726
H	0.469947	-2.079207	3.130192
H	-0.213126	-1.580213	1.585505
H	0.898201	-0.507340	2.452034
H	1.705599	-1.305740	-2.803429
H	-4.917202	-1.199467	-2.112344
H	-5.133726	-0.409739	2.088406
H	-6.150547	-1.341468	0.030746
H	3.898821	3.925909	0.254813
H	2.711532	3.579883	1.525038
H	2.264691	4.601358	0.138217

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	C13	1.447587
O1	C21	1.321250
O2	C10	1.353534
O2	C22	1.415200
O3	C21	1.216175
N4	N5	1.371236
N4	C7	1.397173
N4	H27	1.009831
N5	H36	1.009475
N5	C21	1.360689
C6	C11	1.387996
C6	C8	1.397254
C6	C9	1.475965
C7	C10	1.406653
C7	C8	1.384557
C8	H23	1.082925
C9	C14	1.395975
C9	C15	1.396006
C10	C12	1.385007
C11	H24	1.082052
C11	C12	1.390680
C12	H25	1.081665
C13	C16	1.512570
C13	H26	1.090590
C13	C17	1.514865
C14	H28	1.083082
C14	C18	1.387273
C15	H29	1.082966
C15	C19	1.387036
C16	H30	1.090818
C16	H31	1.089761
C16	H32	1.090191
C17	H35	1.091440
C17	H33	1.090130
C17	H34	1.090782
C18	H37	1.082327
C18	C20	1.388521
C19	H38	1.082251
C19	C20	1.388298
C20	H39	1.082040
C22	H40	1.087305
C22	H42	1.092704
C22	H41	1.092660

Solvation input


CPCM Dielectric	-0.03526982Eh
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	-995.12875432	Eh
Nuclear Repulsion	1818.39990598	Eh
Electronic Energy	-2813.52866031	Eh
One Electron Energy	-4966.74549928	Eh
Two Electron Energy	2153.21683898	Eh
Potential Energy	-1985.91918545	Eh
Kinetic Energy	990.79043112	Eh
Virial Ratio	2.00437865
Dispersion correction	-0.020427763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.85088	-2.32872	0.52217
y	0.59799	1.04259	1.64058
z	13.62406	-12.37766	1.24640
μ [Debye]			5.40255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.12875432	Eh
Final Single Point Energy	-995.14918209
CPCM Dielectric	-0.03526982	Eh
Nuclear Repulsion	1818.39990598	Eh
Dispersion correction	-0.020427763	Eh

Report data

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