fenpropimorph_CONF52_water

Title:	fenpropimorph_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437440
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_CONF52_water
O	1.014275	3.455365	-0.523462
N	1.835779	1.263743	1.060980
C	2.320235	-0.070068	1.376671
C	2.700489	-0.999443	0.198143
C	2.796918	2.066667	0.330146
C	0.565323	1.257263	0.361622
C	2.270497	3.479942	0.135786
C	0.051542	2.672521	0.163683
C	1.981501	-2.357611	0.286847
C	4.208668	-1.209843	0.129466
C	3.215794	4.323726	-0.690673
C	-1.229231	2.691161	-0.641626
C	0.494362	-2.241187	0.112212
C	-3.790137	-1.553674	-0.364795
C	-2.293085	-1.809431	-0.227146
C	-0.386004	-2.321833	1.188400
C	-0.049929	-1.972756	-1.139192
C	-1.746952	-2.110522	1.022272
C	-1.411871	-1.758651	-1.305953
C	-4.192101	-0.386863	0.546463
C	-4.562807	-2.810763	0.051887
C	-4.185520	-1.197836	-1.796565
H	1.554576	-0.546120	1.994677
H	3.192268	0.045841	2.027549
H	2.388941	-0.531456	-0.741950
H	3.039582	1.643710	-0.659266
H	3.730425	2.112786	0.896454
H	-0.165924	0.698191	0.950178
H	0.626204	0.768674	-0.624723
H	2.148459	3.941443	1.126990
H	-0.136555	3.116668	1.152482
H	2.389041	-3.017491	-0.484181
H	2.210788	-2.824164	1.249707
H	4.577310	-1.700382	1.033585
H	4.739390	-0.261051	0.033125
H	4.488725	-1.833154	-0.721696
H	2.836385	5.338385	-0.814221
H	4.185679	4.392420	-0.197977
H	3.372316	3.893455	-1.681189
H	-1.605334	3.706743	-0.767828
H	-1.082849	2.253626	-1.630753
H	-2.001521	2.113854	-0.132413
H	-0.001093	-2.542948	2.177492
H	0.601824	-1.911454	-2.003791
H	-2.389606	-2.176495	1.892304
H	-1.775881	-1.543891	-2.301666
H	-3.653829	0.525686	0.280930
H	-3.990839	-0.597519	1.597594
H	-5.260603	-0.181214	0.453322
H	-5.638313	-2.644230	-0.038135
H	-4.360216	-3.091260	1.086703
H	-4.305006	-3.662188	-0.580420
H	-3.685286	-0.292632	-2.146122
H	-5.260296	-1.016086	-1.846823
H	-3.958754	-2.001483	-2.499310

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	1.418403
O1	C7	1.418910
N2	C6	1.450242
N2	C5	1.450032
N2	C3	1.453757
C3	H24	1.094312
C3	C4	1.548309
C3	H23	1.093065
C4	C10	1.524332
C4	C9	1.539296
C4	H25	1.095376
C5	C7	1.520606
C5	H27	1.092825
C5	H26	1.103048
C6	C8	1.518587
C6	H29	1.102407
C6	H28	1.092557
C7	H30	1.100164
C7	C11	1.512809
C8	H31	1.100168
C8	C12	1.513027
C9	H33	1.094232
C9	H32	1.093625
C9	C13	1.501877
C10	H34	1.092683
C10	H35	1.091400
C10	H36	1.091524
C11	H38	1.090021
C11	H39	1.091217
C11	H37	1.090297
C12	H42	1.090419
C12	H40	1.090315
C12	H41	1.091438
C13	C16	1.392741
C13	C17	1.390798
C14	C15	1.524967
C14	C21	1.533270
C14	C22	1.527388
C14	C20	1.534084
C15	C19	1.393894
C15	C18	1.396411
C16	C18	1.387238
C16	H43	1.084136
C17	C19	1.388717
C17	H44	1.084468
C18	H45	1.083657
C19	H46	1.081698
C20	H47	1.092241
C20	H49	1.092091
C20	H48	1.090761
C21	H50	1.092040
C21	H51	1.091131
C21	H52	1.091420
C22	H54	1.091193
C22	H53	1.091704
C22	H55	1.091385

Solvation input


CPCM Dielectric	-0.02072921Eh
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	-912.07914830	Eh
Nuclear Repulsion	1949.37468578	Eh
Electronic Energy	-2861.45383407	Eh
One Electron Energy	-5109.09072099	Eh
Two Electron Energy	2247.63688691	Eh
Potential Energy	-1819.66865309	Eh
Kinetic Energy	907.58950479	Eh
Virial Ratio	2.00494678
Dispersion correction	-0.030056670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94544	3.14457	0.19913
y	2.16128	-2.72506	-0.56378
z	-1.94557	2.21530	0.26974
μ [Debye]			1.66727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.0791483	Eh
Final Single Point Energy	-912.10920497
CPCM Dielectric	-0.02072921	Eh
Nuclear Repulsion	1949.37468578	Eh
Dispersion correction	-0.030056670	Eh

Report data

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