fenpropimorph_CONF46_water

Title:	fenpropimorph_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437444
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF46_water
O	2.927750	4.497434	-0.122096
N	2.429515	1.768903	0.487756
C	2.747508	0.353842	0.406602
C	1.591094	-0.557644	-0.002768
C	3.535886	2.500261	1.079719
C	2.127779	2.324587	-0.819856
C	3.226317	3.984074	1.165807
C	1.848085	3.816169	-0.738290
C	0.400425	-0.401471	0.950975
C	2.095207	-1.994646	-0.047461
C	4.388706	4.772361	1.728178
C	1.637609	4.417497	-2.110887
C	-0.806905	-1.201645	0.554272
C	-4.336100	-3.508993	-0.579725
C	-3.103697	-2.689968	-0.210379
C	-1.116931	-2.416875	1.161340
C	-1.660891	-0.752012	-0.446626
C	-2.237700	-3.142530	0.787888
C	-2.785208	-1.478771	-0.820653
C	-5.158937	-2.851252	-1.685885
C	-5.230210	-3.664087	0.655932
C	-3.898442	-4.895514	-1.066396
H	3.098377	0.035615	1.393987
H	3.588992	0.183408	-0.287697
H	1.258345	-0.291267	-1.012100
H	4.470886	2.361098	0.507975
H	3.718686	2.118008	2.086800
H	1.241450	1.839081	-1.233084
H	2.954287	2.148102	-1.532260
H	2.351469	4.117055	1.819872
H	0.937803	3.963200	-0.137614
H	0.719292	-0.688519	1.958162
H	0.123150	0.652837	0.999434
H	2.952227	-2.089814	-0.716581
H	1.327966	-2.682317	-0.403831
H	2.409231	-2.333191	0.942915
H	4.637051	4.413739	2.727109
H	5.278300	4.672596	1.103938
H	4.144709	5.832076	1.810063
H	1.411052	5.482273	-2.046952
H	2.520278	4.291407	-2.740076
H	0.798270	3.932186	-2.609180
H	-0.474457	-2.800160	1.945989
H	-1.454126	0.191743	-0.939879
H	-2.438716	-4.078771	1.295373
H	-3.417703	-1.074473	-1.599478
H	-5.529505	-1.866869	-1.393864
H	-6.028230	-3.469987	-1.915010
H	-4.589373	-2.736336	-2.609920
H	-6.119821	-4.248817	0.411617
H	-5.563081	-2.693319	1.028082
H	-4.716964	-4.175719	1.471294
H	-4.769033	-5.495264	-1.340600
H	-3.350859	-5.445542	-0.299777
H	-3.256270	-4.820731	-1.945981

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	C8	1.417566
O1	C7	1.418229
N2	C6	1.452473
N2	C3	1.452619
N2	C5	1.452364
C3	H23	1.095129
C3	C4	1.528294
C3	H24	1.104171
C4	C10	1.523516
C4	H25	1.095641
C4	C9	1.533528
C5	C7	1.518205
C5	H26	1.104755
C5	H27	1.092587
C6	C8	1.519769
C6	H28	1.091812
C6	H29	1.105342
C7	C11	1.512880
C7	H30	1.100384
C8	H31	1.100474
C8	C12	1.513248
C9	H33	1.091236
C9	H32	1.094760
C9	C13	1.501765
C10	H36	1.092734
C10	H34	1.091449
C10	H35	1.090206
C11	H38	1.091332
C11	H37	1.090022
C11	H39	1.090521
C12	H41	1.091275
C12	H40	1.090488
C12	H42	1.090098
C13	C16	1.393353
C13	C17	1.390417
C14	C22	1.533243
C14	C20	1.527506
C14	C21	1.533080
C14	C15	1.525135
C15	C19	1.393150
C15	C18	1.396889
C16	H43	1.084138
C16	C18	1.386422
C17	H44	1.084769
C17	C19	1.390023
C18	H45	1.083742
C19	H46	1.081700
C20	H49	1.091535
C20	H48	1.091330
C20	H47	1.091607
C21	H52	1.090873
C21	H50	1.092248
C21	H51	1.091645
C22	H54	1.090909
C22	H55	1.091626
C22	H53	1.092161

Solvation input


CPCM Dielectric	-0.02065568Eh
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	-912.08316955	Eh
Nuclear Repulsion	1824.37304638	Eh
Electronic Energy	-2736.45621594	Eh
One Electron Energy	-4859.00361448	Eh
Two Electron Energy	2122.54739854	Eh
Potential Energy	-1819.66660052	Eh
Kinetic Energy	907.58343097	Eh
Virial Ratio	2.00495793
Dispersion correction	-0.025663879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41464	1.36774	-0.04690
y	-4.71464	4.02365	-0.69099
z	-3.17435	3.22141	0.04706
μ [Debye]			1.76444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08316955	Eh
Final Single Point Energy	-912.10883343
CPCM Dielectric	-0.02065568	Eh
Nuclear Repulsion	1824.37304638	Eh
Dispersion correction	-0.025663879	Eh

Report data

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