fenpropimorph_CONF94_gas

Title:	fenpropimorph_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437500
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_CONF94_gas
O	1.938600	4.229592	-0.697501
N	2.230940	1.473140	-0.191268
C	1.946310	0.178451	0.397014
C	2.145766	-0.972282	-0.589125
C	1.123156	1.978726	-0.974432
C	2.649873	2.463549	0.776434
C	1.497679	3.289690	-1.650026
C	3.021449	3.760438	0.071623
C	1.632323	-2.294569	-0.002637
C	3.609397	-1.087754	-0.992620
C	0.326134	3.898073	-2.392656
C	3.406818	4.852684	1.046598
C	0.142425	-2.328471	0.194648
C	-4.183708	-2.314562	0.751029
C	-2.675284	-2.324016	0.529375
C	-0.434479	-2.296157	1.459982
C	-0.716002	-2.368215	-0.896869
C	-1.809623	-2.294583	1.622125
C	-2.093747	-2.365036	-0.734246
C	-4.587000	-3.559446	1.552202
C	-4.961735	-2.320143	-0.564816
C	-4.575449	-1.052913	1.531565
H	0.930172	0.146727	0.821787
H	2.633589	0.024014	1.236232
H	1.558839	-0.766259	-1.491695
H	0.221790	2.132752	-0.352409
H	0.855234	1.250648	-1.743493
H	3.524932	2.087237	1.313226
H	1.869101	2.673930	1.530613
H	2.312242	3.076444	-2.361353
H	3.876434	3.544154	-0.589859
H	1.927125	-3.108093	-0.672281
H	2.139215	-2.490332	0.948124
H	3.981020	-0.135792	-1.369060
H	3.750948	-1.840496	-1.769828
H	4.229450	-1.375655	-0.139672
H	-0.032016	3.218143	-3.166137
H	-0.502121	4.106502	-1.714257
H	0.612935	4.832448	-2.873936
H	3.667363	5.769764	0.519095
H	2.588011	5.077323	1.731281
H	4.271163	4.549961	1.638181
H	0.203201	-2.270879	2.336235
H	-0.304605	-2.405637	-1.899631
H	-2.210581	-2.268225	2.628262
H	-2.713010	-2.397022	-1.620150
H	-4.101245	-3.593336	2.527726
H	-4.319204	-4.472756	1.019273
H	-5.665582	-3.573417	1.722719
H	-6.033445	-2.305415	-0.360924
H	-4.758345	-3.213028	-1.158470
H	-4.736369	-1.445782	-1.177900
H	-4.291446	-0.150822	0.987947
H	-4.097897	-1.011281	2.510731
H	-5.654956	-1.022251	1.693537

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	1.408947
O1	C8	1.408623
N2	C5	1.447808
N2	C6	1.446673
N2	C3	1.450279
C3	C4	1.528542
C3	H23	1.101805
C3	H24	1.095669
C4	C9	1.534938
C4	C10	1.522615
C4	H25	1.096158
C5	C7	1.521618
C5	H27	1.092399
C5	H26	1.105937
C6	H29	1.105736
C6	H28	1.093382
C6	C8	1.522087
C7	H30	1.102258
C7	C11	1.514644
C8	H31	1.102423
C8	C12	1.513964
C9	H33	1.095084
C9	H32	1.094145
C9	C13	1.503285
C10	H34	1.089056
C10	H35	1.091196
C10	H36	1.093102
C11	H39	1.089469
C11	H37	1.090344
C11	H38	1.090722
C12	H40	1.089577
C12	H42	1.090277
C12	H41	1.090733
C13	C17	1.389203
C13	C16	1.391019
C14	C15	1.524652
C14	C20	1.534359
C14	C21	1.528661
C14	C22	1.534424
C15	C19	1.391620
C15	C18	1.394395
C16	H43	1.084018
C16	C18	1.384671
C17	C19	1.387313
C17	H44	1.084518
C18	H45	1.083408
C19	H46	1.081358
C20	H49	1.092067
C20	H48	1.090808
C20	H47	1.090300
C21	H50	1.091032
C21	H51	1.091346
C21	H52	1.091407
C22	H55	1.092021
C22	H54	1.090209
C22	H53	1.090847

Total SCF energy

	Value	Units
Total Energy	-912.07510705	Eh
Nuclear Repulsion	1859.04766541	Eh
Electronic Energy	-2771.12277246	Eh
One Electron Energy	-4927.81481114	Eh
Two Electron Energy	2156.69203868	Eh
Potential Energy	-1819.68654940	Eh
Kinetic Energy	907.61144235	Eh
Virial Ratio	2.00491803
Dispersion correction	-0.025960851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.31888	4.23801	-0.08087
y	2.03927	-2.40848	-0.36920
z	0.59741	-0.51402	0.08339
μ [Debye]			0.98380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07510705	Eh
Final Single Point Energy	-912.1010679
Nuclear Repulsion	1859.04766541	Eh
Dispersion correction	-0.025960851	Eh

Report data

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