mandipropamid_CONF95_gas

Title:	mandipropamid_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398860
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_CONF95_gas
Cl	2.505467	-3.565564	0.704127
O	-3.252997	-0.393227	-0.558691
O	1.555484	0.565909	-2.792956
O	-1.855017	1.099682	2.318438
O	3.057336	0.179498	-0.746170
N	-2.656034	1.965703	0.375994
C	-1.234390	3.841517	-0.370058
C	-2.292387	3.338734	0.617926
C	-0.047499	2.921892	-0.453515
C	-2.640700	-0.450746	0.707087
C	-2.339166	0.963645	1.216186
C	-1.358765	-1.250150	0.690877
C	0.215070	2.213951	-1.626938
C	0.770431	2.709191	0.639245
C	1.262480	1.311186	-1.706387
C	2.081287	1.100261	-0.584685
C	1.826890	1.807768	0.575797
C	-0.543375	-1.267787	-0.433620
C	-0.957358	-1.946229	1.823230
C	0.646293	-1.978541	-0.440882
C	0.231358	-2.656661	1.835984
C	1.022332	-2.669391	0.698324
C	-3.848891	-1.596244	-0.978397
C	3.833250	-0.182314	0.367296
C	0.806507	0.771982	-3.959134
C	-5.016891	-1.961824	-0.179000
C	4.821048	0.830448	0.732903
C	-5.974373	-2.262389	0.478516
C	5.644456	1.647856	1.036964
H	-0.930174	4.845800	-0.061890
H	-1.682954	3.955468	-1.361198
H	-1.920090	3.401187	1.638622
H	-3.180224	3.974831	0.563528
H	-3.328386	-0.889870	1.443781
H	-3.041972	1.717313	-0.519171
H	-0.426319	2.378440	-2.483807
H	0.589048	3.232529	1.569137
H	2.446869	1.679109	1.451773
H	-0.829244	-0.718711	-1.320585
H	-1.574870	-1.931059	2.711760
H	1.278392	-1.974871	-1.317289
H	0.537738	-3.198181	2.720163
H	-4.149865	-1.447313	-2.017169
H	-3.129976	-2.424681	-0.966808
H	3.204035	-0.423051	1.232599
H	4.344249	-1.103442	0.085219
H	1.218148	0.106285	-4.714590
H	-0.253479	0.528611	-3.823878
H	0.879925	1.801589	-4.324024
H	-6.823994	-2.529113	1.059881
H	6.370187	2.378821	1.300525

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	1.732873
O2	C10	1.407270
O2	C23	1.406589
O3	C25	1.401215
O3	C15	1.349786
O4	C11	1.211555
O5	C24	1.404549
O5	C16	1.351500
N6	C8	1.440828
N6	C11	1.345529
N6	H35	1.005965
C7	H30	1.093663
C7	H31	1.093871
C7	C8	1.532404
C7	C9	1.503790
C8	H32	1.088267
C8	H33	1.093542
C9	C14	1.381440
C9	C13	1.395365
C10	C11	1.533169
C10	H34	1.099300
C10	C12	1.510850
C12	C19	1.388480
C12	C18	1.389124
C13	C15	1.385050
C13	H36	1.082895
C14	H37	1.082350
C14	C17	1.390214
C15	C16	1.404688
C16	C17	1.382752
C17	H38	1.080861
C18	H39	1.081625
C18	C20	1.385833
C19	H40	1.082145
C19	C21	1.384891
C20	H41	1.080579
C20	C22	1.384366
C21	C22	1.385667
C21	H42	1.081150
C23	H44	1.096942
C23	H43	1.091702
C23	C26	1.461817
C24	H45	1.096638
C24	H46	1.090488
C24	C27	1.461198
C25	H48	1.095944
C25	H49	1.094818
C25	H47	1.087803
C26	C28	1.199766
C27	C29	1.199421
C28	H50	1.063477
C29	H51	1.063231

Total SCF energy

	Value	Units
Total Energy	-1705.49388206	Eh
Nuclear Repulsion	2996.56710646	Eh
Electronic Energy	-4702.06098851	Eh
One Electron Energy	-8291.38643420	Eh
Two Electron Energy	3589.32544569	Eh
Potential Energy	-3405.01445448	Eh
Kinetic Energy	1699.52057243	Eh
Virial Ratio	2.00351470
Dispersion correction	-0.033007497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.95995	11.80742	-1.15253
y	17.31839	-16.98881	0.32958
z	-7.79483	6.77786	-1.01698
μ [Debye]			3.99570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49388206	Eh
Final Single Point Energy	-1705.52688955
Nuclear Repulsion	2996.56710646	Eh
Dispersion correction	-0.033007497	Eh

Report data

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