Bifenazate_CONF340_octanol

Title:	Bifenazate_CONF340_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344907
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_CONF340_octanol
O	2.282824	-2.572137	0.990108
O	2.162154	3.271635	-0.818432
O	2.482233	-1.759553	-1.109295
N	2.183368	0.741402	-0.045659
N	2.224848	-0.398486	0.697785
C	-1.473939	1.373323	-0.207826
C	0.954386	1.374105	-0.212475
C	-0.251365	0.724330	-0.006405
C	-2.742685	0.650543	0.011793
C	0.944430	2.716197	-0.640161
C	-1.464451	2.697831	-0.620518
C	-0.262114	3.364679	-0.835369
C	2.377222	-3.943260	0.547236
C	-3.830005	1.280944	0.619871
C	-2.887239	-0.680082	-0.386443
C	2.907352	-4.731929	1.725328
C	1.021067	-4.434517	0.082503
C	-5.023304	0.603420	0.821480
C	-4.080564	-1.357585	-0.185509
C	-5.154320	-0.719147	0.420108
C	2.337042	-1.602994	0.081156
C	2.237576	4.624991	-1.215941
H	-0.248971	-0.301838	0.339154
H	-2.393148	3.222979	-0.803683
H	-0.288683	4.394774	-1.165133
H	3.093877	-4.000916	-0.275183
H	2.975096	1.346398	0.111261
H	-3.736886	2.305600	0.958692
H	-2.065765	-1.186975	-0.878393
H	3.880774	-4.361871	2.049537
H	2.223112	-4.698066	2.575025
H	3.030821	-5.776518	1.439046
H	1.098627	-5.472985	-0.241869
H	0.642501	-3.856675	-0.761051
H	0.286884	-4.391013	0.889148
H	2.012916	-0.353438	1.687541
H	-5.851273	1.109342	1.301855
H	-4.173751	-2.385595	-0.512207
H	-6.086267	-1.247229	0.576260
H	1.777636	4.789871	-2.193920
H	3.295728	4.868372	-1.284845
H	1.772229	5.292992	-0.486131

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	1.329801
O1	C13	1.443962
O2	C22	1.412542
O2	C10	1.350238
O3	C21	1.209448
N4	C7	1.392314
N4	N5	1.361534
N4	H27	1.008701
N5	C21	1.357814
N5	H36	1.013194
C6	C9	1.476604
C6	C8	1.398731
C6	C11	1.387345
C7	C10	1.408625
C7	C8	1.385102
C8	H23	1.082792
C9	C14	1.396220
C9	C15	1.396442
C10	C12	1.383612
C11	H24	1.082501
C11	C12	1.391568
C12	H25	1.081918
C13	H26	1.092379
C13	C17	1.515410
C13	C16	1.513584
C14	H28	1.083232
C14	C18	1.386956
C15	H29	1.083409
C15	C19	1.386870
C16	H32	1.090123
C16	H31	1.091474
C16	H30	1.090690
C17	H33	1.090710
C17	H34	1.090320
C17	H35	1.091601
C18	C20	1.388326
C18	H37	1.082705
C19	H38	1.082691
C19	C20	1.388282
C20	H39	1.082488
C22	H42	1.093342
C22	H41	1.087965
C22	H40	1.093240

Solvation input


CPCM Dielectric	-0.03383895Eh
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	-995.13977085	Eh
Nuclear Repulsion	1736.10193806	Eh
Electronic Energy	-2731.24170890	Eh
One Electron Energy	-4802.29759250	Eh
Two Electron Energy	2071.05588360	Eh
Potential Energy	-1985.92526206	Eh
Kinetic Energy	990.78549121	Eh
Virial Ratio	2.00439478
Dispersion correction	-0.017222774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23375	-1.08060	0.15315
y	-10.07786	10.79616	0.71830
z	3.26772	-1.81116	1.45656
μ [Debye]			4.14631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13977085	Eh
Final Single Point Energy	-995.15699362
CPCM Dielectric	-0.03383895	Eh
Nuclear Repulsion	1736.10193806	Eh
Dispersion correction	-0.017222774	Eh

Report data

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