Fenpropathrin_CONF467_water

Title:	Fenpropathrin_CONF467_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419591
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF467_water
O	0.058793	1.837818	-1.242991
O	0.338983	1.800729	0.969233
O	-2.561714	-2.434626	-0.554958
N	-1.403304	4.547879	0.209227
C	3.410740	1.688953	0.010295
C	3.034636	0.304676	0.430549
C	2.105905	1.068779	-0.504747
C	3.365919	2.833872	0.994516
C	4.484680	1.909771	-1.031178
C	3.719481	-0.889673	-0.199736
C	2.655978	0.009870	1.864391
C	0.790783	1.587249	-0.128912
C	-1.275025	2.267329	-1.068498
C	-2.189769	1.203771	-0.491067
C	-1.329176	3.527291	-0.315935
C	-1.912312	-0.132476	-0.746724
C	-3.344392	1.554785	0.198562
C	-2.786548	-1.108268	-0.287981
C	-4.215399	0.567010	0.632584
C	-3.940316	-0.771591	0.401413
C	-1.328568	-2.970205	-0.270792
C	-0.625506	-2.630743	0.878824
C	-0.831036	-3.916673	-1.154910
C	0.584606	-3.258125	1.139401
C	0.378960	-4.537258	-0.878516
C	1.093551	-4.209984	0.265736
H	2.151581	0.755446	-1.541975
H	2.593314	2.756238	1.754110
H	4.324718	2.906428	1.511508
H	3.209981	3.776202	0.465940
H	4.352995	2.883415	-1.506899
H	5.472260	1.903034	-0.565219
H	4.483129	1.160578	-1.820327
H	3.898421	-0.774095	-1.267093
H	4.679962	-1.081197	0.282956
H	3.104033	-1.782850	-0.071759
H	3.543347	-0.335705	2.398312
H	2.255896	0.853454	2.417341
H	1.919227	-0.793599	1.908229
H	-1.616944	2.507945	-2.079572
H	-1.031537	-0.425077	-1.305133
H	-3.578754	2.592390	0.398786
H	-5.112661	0.843392	1.169717
H	-4.612346	-1.545032	0.749630
H	-1.015051	-1.897102	1.573565
H	-1.388977	-4.169010	-2.047589
H	1.128534	-3.001900	2.039029
H	0.765251	-5.276619	-1.567734
H	2.037155	-4.694389	0.478083

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	1.412090
O1	C12	1.356380
O2	C12	1.206491
O3	C21	1.374134
O3	C18	1.371515
N4	C15	1.150170
C5	C8	1.510477
C5	C7	1.533779
C5	C9	1.512208
C5	C6	1.494754
C6	C11	1.512017
C6	C10	1.514180
C6	C7	1.523540
C7	C12	1.462740
C7	H27	1.084484
C8	H29	1.091715
C8	H30	1.091648
C8	H28	1.086245
C9	H33	1.088140
C9	H32	1.092006
C9	H31	1.091620
C10	H34	1.088407
C10	H35	1.091878
C10	H36	1.092209
C11	H38	1.085105
C11	H37	1.091750
C11	H39	1.091002
C13	C15	1.468601
C13	H40	1.094109
C13	C14	1.517016
C14	C16	1.388488
C14	C17	1.389947
C16	H41	1.083144
C16	C18	1.388130
C17	H42	1.082423
C17	C19	1.386625
C18	C20	1.385567
C19	H43	1.081655
C19	C20	1.385988
C20	H44	1.082169
C21	C22	1.389657
C21	C23	1.387445
C22	H45	1.082885
C22	C24	1.387761
C23	C25	1.387663
C23	H46	1.082519
C24	H47	1.082053
C24	C26	1.388651
C25	H48	1.082080
C25	C26	1.388186
C26	H49	1.081725

Solvation input


CPCM Dielectric	-0.03608344Eh
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	-1132.68305701	Eh
Nuclear Repulsion	2332.38912306	Eh
Electronic Energy	-3465.07218007	Eh
One Electron Energy	-6174.02934549	Eh
Two Electron Energy	2708.95716542	Eh
Potential Energy	-2260.32826571	Eh
Kinetic Energy	1127.64520870	Eh
Virial Ratio	2.00446758
Dispersion correction	-0.027188721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.58941	-28.36448	1.22493
y	-3.19031	1.49443	-1.69588
z	3.77828	-5.12578	-1.34750
μ [Debye]			6.32505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68305701	Eh
Final Single Point Energy	-1132.71024573
CPCM Dielectric	-0.03608344	Eh
Nuclear Repulsion	2332.38912306	Eh
Dispersion correction	-0.027188721	Eh

Report data

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