Bifenazate_CONF6_octanol

Title:	Bifenazate_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344893
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_CONF6_octanol
O	2.237031	-1.480772	0.223132
O	2.482912	2.614860	-0.227031
O	1.813128	-3.104551	-1.289235
N	1.995592	0.395350	-1.588685
N	1.917250	-0.932546	-1.901780
C	-1.339522	1.006888	-0.064682
C	0.962870	0.958713	-0.839862
C	-0.309428	0.412737	-0.800642
C	-2.681717	0.391199	-0.029551
C	1.219292	2.147226	-0.131585
C	-1.066054	2.175799	0.633353
C	0.204094	2.741514	0.598432
C	2.146702	-2.381125	1.348263
C	-3.833526	1.181131	-0.015044
C	-2.834599	-0.996901	-0.005385
C	2.946178	-1.734644	2.458255
C	0.693403	-2.588525	1.726929
C	-5.093805	0.603451	0.025332
C	-4.094710	-1.575019	0.031541
C	-5.231212	-0.777825	0.047885
C	1.973961	-1.939627	-0.990454
C	2.841021	3.754518	0.527397
H	-0.513998	-0.485175	-1.370500
H	-1.830155	2.648324	1.237042
H	0.387850	3.644410	1.165728
H	2.604201	-3.335967	1.078928
H	2.926568	0.691873	-1.333888
H	-3.747408	2.260116	-0.055313
H	-1.959991	-1.636308	0.004125
H	2.930956	-2.373374	3.341216
H	3.988844	-1.591918	2.171444
H	2.528262	-0.765959	2.738426
H	0.631653	-3.259557	2.584531
H	0.118102	-3.040849	0.918735
H	0.220178	-1.645225	2.005746
H	1.703190	-1.172393	-2.858367
H	-5.971958	1.236649	0.030714
H	-4.187335	-2.653496	0.054980
H	-6.214697	-1.228948	0.077844
H	2.717521	3.588632	1.601000
H	2.265804	4.636996	0.234769
H	3.892814	3.942913	0.322589

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	1.323837
O1	C13	1.443854
O2	C10	1.350751
O2	C22	1.412878
O3	C21	1.213336
N4	C7	1.394499
N4	H27	1.009734
N4	N5	1.366555
N5	C21	1.359391
N5	H36	1.009162
C6	C9	1.477090
C6	C8	1.398480
C6	C11	1.388665
C7	C10	1.407115
C7	C8	1.385052
C8	H23	1.082974
C9	C14	1.396734
C9	C15	1.396703
C10	C12	1.384460
C11	C12	1.390873
C11	H24	1.082391
C12	H25	1.082041
C13	C17	1.516074
C13	H26	1.092506
C13	C16	1.513004
C14	H28	1.083165
C14	C18	1.386956
C15	H29	1.083453
C15	C19	1.386890
C16	H32	1.091559
C16	H31	1.090772
C16	H30	1.089875
C17	H35	1.091557
C17	H33	1.090678
C17	H34	1.090296
C18	H37	1.082646
C18	C20	1.388277
C19	H38	1.082701
C19	C20	1.388316
C20	H39	1.082429
C22	H42	1.087983
C22	H41	1.093285
C22	H40	1.093341

Solvation input


CPCM Dielectric	-0.02957047Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13860229	Eh
Nuclear Repulsion	1809.79917636	Eh
Electronic Energy	-2804.93777865	Eh
One Electron Energy	-4949.40246906	Eh
Two Electron Energy	2144.46469041	Eh
Potential Energy	-1985.91831044	Eh
Kinetic Energy	990.77970815	Eh
Virial Ratio	2.00439946
Dispersion correction	-0.020054814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47171	-1.83632	0.63538
y	-0.60053	2.09816	1.49762
z	13.12583	-11.98229	1.14354
μ [Debye]			5.05446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13860229	Eh
Final Single Point Energy	-995.15865711
CPCM Dielectric	-0.02957047	Eh
Nuclear Repulsion	1809.79917636	Eh
Dispersion correction	-0.020054814	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License