fenpropimorph_CONF104_water

Title:	fenpropimorph_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437460
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_CONF104_water
O	2.847560	4.397744	-0.108926
N	1.818283	1.791990	0.377119
C	1.324417	0.498678	-0.066903
C	1.909226	-0.698191	0.680769
C	3.193357	2.008210	-0.038467
C	0.990534	2.860120	-0.155549
C	3.693418	3.376147	0.391743
C	1.497765	4.220510	0.289740
C	1.514220	-2.014514	-0.016012
C	1.528756	-0.690016	2.155571
C	5.096308	3.637782	-0.110903
C	0.678915	5.347517	-0.300270
C	0.034858	-2.252072	-0.135081
C	-4.280151	-2.851459	-0.422100
C	-2.773200	-2.634010	-0.348039
C	-0.659863	-1.900560	-1.286848
C	-0.700906	-2.814902	0.907773
C	-2.033764	-2.085299	-1.391959
C	-2.070672	-2.996016	0.804523
C	-4.861402	-2.419544	-1.767092
C	-4.961756	-2.035374	0.682638
C	-4.592115	-4.338928	-0.220126
H	1.494967	0.370562	-1.150763
H	0.239392	0.496514	0.071874
H	3.001381	-0.660200	0.616530
H	3.300281	1.912327	-1.134386
H	3.841713	1.254376	0.411196
H	-0.033689	2.731950	0.202440
H	0.950811	2.835236	-1.259407
H	3.692378	3.413342	1.491503
H	1.436139	4.269116	1.387352
H	1.959030	-2.022006	-1.014373
H	1.973813	-2.839236	0.534730
H	1.951205	0.170926	2.671511
H	1.897914	-1.583393	2.662293
H	0.446241	-0.654109	2.293384
H	5.147908	3.579433	-1.199533
H	5.450115	4.622470	0.196703
H	5.784984	2.898361	0.297676
H	1.049820	6.319311	0.027267
H	0.693403	5.324676	-1.391316
H	-0.358538	5.265524	0.024022
H	-0.121147	-1.472180	-2.124464
H	-0.194476	-3.121786	1.815544
H	-2.518112	-1.793205	-2.314026
H	-2.598020	-3.435409	1.643060
H	-4.432707	-2.980092	-2.599952
H	-4.706583	-1.356683	-1.961359
H	-5.938030	-2.597693	-1.776036
H	-4.625271	-2.332545	1.676922
H	-6.044441	-2.174636	0.647458
H	-4.759704	-0.968770	0.567565
H	-4.254593	-4.701539	0.751779
H	-4.116073	-4.951227	-0.988364
H	-5.668785	-4.512564	-0.277230

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	1.417676
O1	C8	1.418553
N2	C5	1.452684
N2	C3	1.453862
N2	C6	1.452517
C3	H23	1.104651
C3	C4	1.527583
C3	H24	1.093866
C4	C10	1.523110
C4	H25	1.094702
C4	C9	1.540857
C5	C7	1.518681
C5	H27	1.091251
C5	H26	1.105289
C6	H29	1.104853
C6	C8	1.518627
C6	H28	1.092528
C7	H30	1.100389
C7	C11	1.513012
C8	C12	1.512869
C8	H31	1.100415
C9	H32	1.092994
C9	H33	1.093027
C9	C13	1.503038
C10	H34	1.088980
C10	H35	1.091406
C10	H36	1.091843
C11	H37	1.091413
C11	H38	1.090601
C11	H39	1.089933
C12	H40	1.090520
C12	H41	1.091381
C12	H42	1.090044
C13	C16	1.390239
C13	C17	1.394873
C14	C15	1.524359
C14	C20	1.527549
C14	C22	1.533192
C14	C21	1.533306
C15	C19	1.397495
C15	C18	1.391984
C16	H43	1.084124
C16	C18	1.390245
C17	C19	1.385540
C17	H44	1.083835
C18	H45	1.081721
C19	H46	1.083654
C20	H49	1.091304
C20	H47	1.091627
C20	H48	1.091505
C21	H50	1.090932
C21	H52	1.091655
C21	H51	1.092171
C22	H55	1.092075
C22	H53	1.090874
C22	H54	1.091657

Solvation input


CPCM Dielectric	-0.02064965Eh
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	-912.08130165	Eh
Nuclear Repulsion	1846.12377815	Eh
Electronic Energy	-2758.20507981	Eh
One Electron Energy	-4902.58267955	Eh
Two Electron Energy	2144.37759974	Eh
Potential Energy	-1819.67143528	Eh
Kinetic Energy	907.59013363	Eh
Virial Ratio	2.00494845
Dispersion correction	-0.026119623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.54979	5.31586	-0.23393
y	0.96323	-1.60177	-0.63854
z	0.73198	-0.66658	0.06541
μ [Debye]			1.73649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08130165	Eh
Final Single Point Energy	-912.10742128
CPCM Dielectric	-0.02064965	Eh
Nuclear Repulsion	1846.12377815	Eh
Dispersion correction	-0.026119623	Eh

Report data

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