mandipropamid_CONF7_gas

Title:	mandipropamid_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398864
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_CONF7_gas
Cl	2.299021	-3.368681	1.088746
O	-3.408294	-0.456900	-0.955988
O	2.065829	0.534102	1.247501
O	-2.289265	1.190826	1.950140
O	3.245483	0.022809	-1.188986
N	-2.644465	1.914211	-0.172220
C	-1.074972	3.678509	-0.911139
C	-2.216408	3.277249	0.024037
C	0.088613	2.721998	-0.947200
C	-2.902433	-0.452224	0.355394
C	-2.592482	0.981174	0.792093
C	-1.631503	-1.255660	0.496728
C	0.562738	2.113400	0.213155
C	0.713793	2.432808	-2.149696
C	1.618656	1.212296	0.177862
C	2.258341	0.948188	-1.043207
C	1.799947	1.569027	-2.189034
C	-0.635437	-1.178748	-0.471280
C	-1.408620	-2.019675	1.633421
C	0.562865	-1.851590	-0.306141
C	-0.206490	-2.683991	1.820581
C	0.776057	-2.584378	0.849555
C	-3.907071	-1.697555	-1.392054
C	4.365337	0.021516	-0.322004
C	1.356515	0.632920	2.460949
C	-5.082486	-2.134899	-0.641158
C	4.899367	1.351926	-0.062991
C	-6.042690	-2.494656	-0.018026
C	5.344101	2.446496	0.143539
H	-0.736774	4.675166	-0.610046
H	-1.462788	3.797049	-1.926990
H	-1.923831	3.379707	1.067046
H	-3.056920	3.960246	-0.127364
H	-3.653820	-0.832373	1.060817
H	-2.910620	1.618277	-1.096726
H	0.069902	2.312150	1.155345
H	0.364339	2.889878	-3.067379
H	2.294409	1.349780	-3.126550
H	-0.776647	-0.574212	-1.358570
H	-2.175926	-2.086884	2.394184
H	1.339993	-1.778516	-1.052933
H	-0.034706	-3.266400	2.715161
H	-4.171535	-1.571322	-2.443599
H	-3.137471	-2.477673	-1.342366
H	4.140615	-0.476581	0.622903
H	5.120888	-0.578018	-0.833855
H	0.301917	0.372479	2.344183
H	1.821042	-0.075450	3.142909
H	1.427369	1.634855	2.894986
H	-6.898767	-2.812586	0.527093
H	5.734839	3.417300	0.330325

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	1.729671
O2	C10	1.405575
O2	C23	1.406470
O3	C25	1.409024
O3	C15	1.343145
O4	C11	1.215305
O5	C16	1.360892
O5	C24	1.416239
N6	H35	1.006542
N6	C11	1.342818
N6	C8	1.442090
C7	H31	1.093804
C7	H30	1.094696
C7	C8	1.529196
C7	C9	1.506700
C8	H33	1.093557
C8	H32	1.088102
C9	C14	1.385813
C9	C13	1.393417
C10	C11	1.530165
C10	C12	1.510214
C10	H34	1.098507
C12	C19	1.387612
C12	C18	1.391080
C13	H36	1.081717
C13	C15	1.388595
C14	C17	1.388307
C14	H37	1.083131
C15	C16	1.403552
C16	C17	1.381480
C17	H38	1.082358
C18	H39	1.082907
C18	C20	1.384166
C19	H40	1.082606
C19	C21	1.386168
C20	C22	1.384941
C20	H41	1.080262
C21	H42	1.081195
C21	C22	1.384996
C23	H44	1.096967
C23	C26	1.461751
C23	H43	1.091615
C24	H45	1.091536
C24	H46	1.091920
C24	C27	1.456800
C25	H48	1.087494
C25	H47	1.092539
C25	H49	1.094204
C26	C28	1.199879
C27	C29	1.199386
C28	H50	1.063533
C29	H51	1.063027

Total SCF energy

	Value	Units
Total Energy	-1705.49461407	Eh
Nuclear Repulsion	3029.48435539	Eh
Electronic Energy	-4734.97896945	Eh
One Electron Energy	-8357.33118242	Eh
Two Electron Energy	3622.35221297	Eh
Potential Energy	-3405.01469970	Eh
Kinetic Energy	1699.52008563	Eh
Virial Ratio	2.00351542
Dispersion correction	-0.035410805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.42734	9.52702	-0.90032
y	16.56233	-16.22438	0.33795
z	-1.97012	1.48448	-0.48564
μ [Debye]			2.73834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49461407	Eh
Final Single Point Energy	-1705.53002487
Nuclear Repulsion	3029.48435539	Eh
Dispersion correction	-0.035410805	Eh

Report data

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