mandipropamid_CONF8_gas

Title:	mandipropamid_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398862
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
mandipropamid_CONF8_gas
Cl	3.151628	-2.513957	0.969786
O	-3.010253	-1.337462	-1.241273
O	1.682665	1.027771	2.070752
O	-2.759369	0.602360	1.732312
O	3.421594	0.766374	0.204169
N	-2.831753	1.226120	-0.451624
C	-1.526667	3.251455	-0.966522
C	-2.739587	2.649287	-0.257906
C	-0.217258	2.562404	-0.681750
C	-2.632830	-1.129113	0.100433
C	-2.775587	0.331977	0.547489
C	-1.184896	-1.509850	0.287365
C	0.103230	2.117399	0.603451
C	0.708008	2.379183	-1.690473
C	1.314402	1.505073	0.872455
C	2.258740	1.352612	-0.161467
C	1.943157	1.786011	-1.433736
C	-0.258212	-1.357259	-0.735707
C	-0.748961	-1.959216	1.527644
C	1.077209	-1.663790	-0.531133
C	0.584039	-2.264048	1.745941
C	1.491697	-2.116383	0.710134
C	-4.313833	-1.827593	-1.421804
C	4.488298	0.752315	-0.700957
C	0.756293	1.097248	3.125930
C	-5.356236	-0.900218	-0.985248
C	4.352792	-0.229314	-1.777561
C	-6.202396	-0.138133	-0.608737
C	4.284475	-1.032612	-2.666388
H	-1.468396	4.308001	-0.685171
H	-1.699217	3.246300	-2.046931
H	-2.700918	2.833090	0.814052
H	-3.647525	3.138839	-0.621792
H	-3.251715	-1.727310	0.781291
H	-2.848354	0.871632	-1.393101
H	-0.616740	2.238008	1.401274
H	0.483161	2.704202	-2.699070
H	2.634818	1.651823	-2.254514
H	-0.562708	-0.992325	-1.706751
H	-1.456226	-2.068680	2.340059
H	1.794008	-1.536555	-1.329908
H	0.914439	-2.614174	2.713986
H	-4.423013	-2.029905	-2.489109
H	-4.447187	-2.784406	-0.900259
H	4.658968	1.745630	-1.135699
H	5.372305	0.503868	-0.111359
H	0.530546	2.131608	3.406617
H	-0.181744	0.587844	2.889521
H	1.222949	0.603362	3.975334
H	-6.949361	0.538060	-0.268399
H	4.220607	-1.752602	-3.446409

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.726515
O2	C23	1.404329
O2	C10	1.409267
O3	C25	1.405842
O3	C15	1.341399
O4	C11	1.215391
O5	C24	1.399038
O5	C16	1.352625
N6	H35	1.006139
N6	C8	1.439245
N6	C11	1.341966
C7	C9	1.506797
C7	H31	1.094113
C7	H30	1.094917
C7	C8	1.528371
C8	H32	1.088289
C8	H33	1.093812
C9	C14	1.381017
C9	C13	1.397313
C10	H34	1.097463
C10	C12	1.508780
C10	C11	1.534608
C12	C18	1.388778
C12	C19	1.389338
C13	C15	1.383562
C13	H36	1.081399
C14	H37	1.083264
C14	C17	1.394044
C15	C16	1.408550
C16	C17	1.380614
C17	H38	1.081701
C18	H39	1.081120
C18	C20	1.385338
C19	H40	1.082693
C19	C21	1.384726
C20	C22	1.384697
C20	H41	1.080755
C21	C22	1.385115
C21	H42	1.081140
C23	H43	1.091783
C23	C26	1.461920
C23	H44	1.097854
C24	H45	1.097635
C24	H46	1.091247
C24	C27	1.463227
C25	H47	1.095284
C25	H48	1.093296
C25	H49	1.087740
C26	C28	1.199384
C27	C29	1.199987
C28	H50	1.063496
C29	H51	1.063437

Total SCF energy

	Value	Units
Total Energy	-1705.49103606	Eh
Nuclear Repulsion	3061.98463695	Eh
Electronic Energy	-4767.47567301	Eh
One Electron Energy	-8422.95503876	Eh
Two Electron Energy	3655.47936575	Eh
Potential Energy	-3405.02483306	Eh
Kinetic Energy	1699.53379699	Eh
Virial Ratio	2.00350522
Dispersion correction	-0.036218257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.61394	14.67425	-0.93969
y	14.24742	-13.90164	0.34577
z	-4.24785	3.11947	-1.12838
μ [Debye]			3.83450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49103606	Eh
Final Single Point Energy	-1705.52725432
Nuclear Repulsion	3061.98463695	Eh
Dispersion correction	-0.036218257	Eh

Report data

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