fenpropimorph_CONF85_water

Title:	fenpropimorph_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437425
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_CONF85_water
O	3.562138	4.534935	0.003018
N	2.552510	1.915813	-0.429448
C	2.339762	0.532804	-0.040919
C	0.903221	0.031265	-0.187226
C	1.907864	2.840202	0.486608
C	3.972489	2.212942	-0.491923
C	2.168816	4.283398	0.086897
C	4.209688	3.655626	-0.901768
C	0.857582	-1.436925	0.264426
C	0.388276	0.196995	-1.609139
C	1.573879	5.256373	1.080931
C	5.682051	4.000966	-0.928040
C	-0.530067	-2.011471	0.268757
C	-4.622674	-3.528332	0.261097
C	-3.185895	-3.018393	0.244046
C	-0.964040	-2.881530	-0.722789
C	-1.447493	-1.656843	1.257839
C	-2.264583	-3.376244	-0.735425
C	-2.741957	-2.148255	1.244931
C	-5.585530	-2.336722	0.201181
C	-4.868284	-4.313318	1.554781
C	-4.925781	-4.445803	-0.922091
H	2.672247	0.362174	0.998300
H	2.981825	-0.089692	-0.672856
H	0.251945	0.597546	0.488141
H	2.251185	2.684160	1.525654
H	0.828715	2.676613	0.480289
H	4.443112	1.555403	-1.226674
H	4.474411	2.027398	0.474837
H	1.712376	4.454388	-0.899782
H	3.790472	3.801816	-1.908571
H	1.499197	-2.031957	-0.392694
H	1.285403	-1.508753	1.268921
H	0.411075	1.240081	-1.921865
H	-0.641998	-0.147212	-1.706995
H	0.996219	-0.375435	-2.314658
H	1.758831	6.288788	0.781931
H	0.494029	5.119247	1.139275
H	1.986193	5.109162	2.080707
H	5.838770	5.038200	-1.226556
H	6.147517	3.850475	0.047685
H	6.201072	3.369561	-1.649200
H	-0.277217	-3.181961	-1.505942
H	-1.143081	-0.984908	2.052685
H	-2.547258	-4.047285	-1.535362
H	-3.419052	-1.841628	2.033525
H	-6.621380	-2.682991	0.203518
H	-5.433277	-1.751879	-0.707865
H	-5.463000	-1.666293	1.052922
H	-4.198887	-5.172455	1.629451
H	-5.893887	-4.687833	1.584133
H	-4.719613	-3.696610	2.442376
H	-4.798130	-3.937591	-1.879746
H	-5.962320	-4.783031	-0.868920
H	-4.294541	-5.336288	-0.926853

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	C7	1.418327
O1	C8	1.418148
N2	C6	1.452078
N2	C3	1.452216
N2	C5	1.452316
C3	C4	1.528593
C3	H23	1.104372
C3	H24	1.095030
C4	C9	1.536767
C4	C10	1.521339
C4	H25	1.095881
C5	H26	1.105366
C5	C7	1.520092
C5	H27	1.091496
C6	H28	1.092567
C6	H29	1.104978
C6	C8	1.518411
C7	C11	1.512856
C7	H30	1.100505
C8	C12	1.512548
C8	H31	1.100348
C9	H33	1.094166
C9	H32	1.094322
C9	C13	1.501896
C10	H35	1.090651
C10	H34	1.089195
C10	H36	1.093173
C11	H38	1.090084
C11	H39	1.091433
C11	H37	1.090637
C12	H40	1.090654
C12	H42	1.090012
C12	H41	1.091488
C13	C16	1.388704
C13	C17	1.394889
C14	C15	1.524684
C14	C21	1.533018
C14	C22	1.527600
C14	C20	1.533172
C15	C18	1.391487
C15	C19	1.398568
C16	C18	1.391515
C16	H43	1.084119
C17	H44	1.084409
C17	C19	1.384662
C18	H45	1.081712
C19	H46	1.083678
C20	H48	1.091598
C20	H47	1.092196
C20	H49	1.090849
C21	H52	1.090989
C21	H51	1.092238
C21	H50	1.091689
C22	H55	1.091536
C22	H53	1.091640
C22	H54	1.091313

Solvation input


CPCM Dielectric	-0.02095085Eh
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	-912.08308070	Eh
Nuclear Repulsion	1804.72628046	Eh
Electronic Energy	-2716.80936116	Eh
One Electron Energy	-4819.69577845	Eh
Two Electron Energy	2102.88641729	Eh
Potential Energy	-1819.66475094	Eh
Kinetic Energy	907.58167025	Eh
Virial Ratio	2.00495979
Dispersion correction	-0.025350930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15664	4.86547	-0.29117
y	0.12612	-0.70524	-0.57912
z	-0.78412	0.80675	0.02263
μ [Debye]			1.64860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.0830807	Eh
Final Single Point Energy	-912.10843163
CPCM Dielectric	-0.02095085	Eh
Nuclear Repulsion	1804.72628046	Eh
Dispersion correction	-0.025350930	Eh

Report data

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