mepronil_CONF63_gas

Title:	mepronil_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422283
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
mepronil_CONF63_gas
O	-3.593734	1.082342	-0.839684
O	1.871882	-2.200351	0.658825
N	0.759677	-0.257154	0.222204
C	-4.981083	0.908837	-1.092508
C	-2.792056	0.019750	-0.637533
C	-0.535596	-0.678699	-0.091685
C	3.084462	-0.166985	0.800582
C	-1.475455	0.323363	-0.307533
C	3.584179	0.768165	-0.112712
C	-5.736061	0.583749	0.187569
C	-5.462636	2.204647	-1.716559
C	1.861432	-0.996231	0.542747
C	-3.176155	-1.313861	-0.750274
C	-0.913955	-2.017777	-0.204297
C	3.754073	-0.405803	1.997801
C	-2.226961	-2.301986	-0.532726
C	4.738729	1.467229	0.233340
C	2.955839	1.021020	-1.457455
C	4.888659	0.311770	2.329527
C	5.380179	1.256762	1.441778
H	-5.126142	0.101890	-1.821723
H	-1.197090	1.368202	-0.224130
H	0.878842	0.741433	0.266326
H	-5.640100	1.398873	0.905961
H	-6.796700	0.446546	-0.025541
H	-5.374054	-0.327016	0.663852
H	-6.522941	2.133776	-1.958460
H	-4.921326	2.425728	-2.635935
H	-5.329694	3.042113	-1.030487
H	-4.187130	-1.600299	-1.001543
H	-0.208828	-2.813508	-0.036342
H	3.372691	-1.160267	2.673331
H	-2.526322	-3.338276	-0.620354
H	5.148767	2.183040	-0.468986
H	2.162962	1.771517	-1.411471
H	3.700352	1.399282	-2.156704
H	2.524392	0.122114	-1.894273
H	5.391334	0.128017	3.269481
H	6.272613	1.819364	1.682463

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	C4	1.420831
O1	C5	1.346349
O2	C12	1.209747
N3	C6	1.397841
N3	C12	1.364861
N3	H23	1.006639
C4	C11	1.516726
C4	C10	1.521273
C4	H21	1.097251
C5	C13	1.392394
C5	C8	1.390870
C6	C8	1.390703
C6	C14	1.396054
C7	C15	1.392389
C7	C12	1.499977
C7	C9	1.399403
C8	H22	1.084496
C9	C17	1.393351
C9	C18	1.505683
C10	H25	1.090502
C10	H24	1.090744
C10	H26	1.089673
C11	H29	1.090742
C11	H27	1.089856
C11	H28	1.089562
C13	H30	1.080395
C13	C16	1.387331
C14	C16	1.382977
C14	H31	1.076383
C15	C19	1.382837
C15	H32	1.082132
C16	H33	1.082217
C17	C20	1.384224
C17	H34	1.083411
C18	H36	1.089188
C18	H35	1.092710
C18	H37	1.088572
C19	C20	1.386615
C19	H38	1.081647
C20	H39	1.082076

Total SCF energy

	Value	Units
Total Energy	-864.54210959	Eh
Nuclear Repulsion	1440.97405333	Eh
Electronic Energy	-2305.51616292	Eh
One Electron Energy	-4033.36977290	Eh
Two Electron Energy	1727.85360998	Eh
Potential Energy	-1725.27657291	Eh
Kinetic Energy	860.73446332	Eh
Virial Ratio	2.00442372
Dispersion correction	-0.015966093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.26151	16.68903	-0.57249
y	9.19946	-7.92855	1.27091
z	-5.59291	5.31334	-0.27957
μ [Debye]			3.61358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54210959	Eh
Final Single Point Energy	-864.55807568
Nuclear Repulsion	1440.97405333	Eh
Dispersion correction	-0.015966093	Eh

Report data

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