Fenpropathrin_CONF512_gas

Title:	Fenpropathrin_CONF512_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412941
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF512_gas
O	0.490692	2.247995	0.851214
O	0.784477	2.578205	-1.338430
O	-2.052120	-2.226571	1.414466
N	-1.844240	3.181721	2.990578
C	3.645475	1.371752	-0.850800
C	3.824459	2.826547	-0.550404
C	2.661686	2.067740	0.084186
C	3.221507	0.916231	-2.228850
C	4.553116	0.347634	-0.202297
C	4.908944	3.280966	0.403228
C	3.574002	3.867208	-1.618321
C	1.253686	2.323817	-0.261860
C	-0.907559	2.418696	0.672812
C	-1.570094	1.145876	0.203807
C	-1.422218	2.840551	1.978336
C	-1.514777	0.010825	1.001571
C	-2.193994	1.102393	-1.033592
C	-2.100814	-1.166749	0.563999
C	-2.784608	-0.078342	-1.457453
C	-2.745893	-1.215186	-0.668142
C	-2.019156	-3.499888	0.918919
C	-2.889737	-4.428387	1.468149
C	-1.109016	-3.877476	-0.060687
C	-2.845496	-5.745286	1.035281
C	-1.082362	-5.194208	-0.491274
C	-1.947958	-6.133081	0.052269
H	2.797474	1.836162	1.134852
H	2.542710	1.590881	-2.738431
H	4.106030	0.791678	-2.856588
H	2.726002	-0.054094	-2.167467
H	5.487800	0.258409	-0.759293
H	4.805350	0.580094	0.830160
H	4.075085	-0.633091	-0.203357
H	4.667123	4.266425	0.804156
H	5.049947	2.615299	1.252053
H	5.865701	3.363551	-0.116210
H	4.489066	4.024282	-2.192161
H	2.782636	3.615186	-2.315294
H	3.310174	4.821404	-1.159324
H	-1.112255	3.221964	-0.042180
H	-1.028813	0.031471	1.969825
H	-2.213432	1.979974	-1.665709
H	-3.282683	-0.116479	-2.416893
H	-3.216921	-2.128189	-1.008013
H	-3.589151	-4.117808	2.233024
H	-0.424398	-3.151217	-0.480179
H	-3.523411	-6.469435	1.467524
H	-0.372808	-5.488367	-1.253253
H	-1.919035	-7.159980	-0.285671

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	C12	1.351607
O1	C13	1.419884
O2	C12	1.201613
O3	C18	1.359738
O3	C21	1.366744
N4	C15	1.148535
C5	C8	1.512042
C5	C7	1.525267
C5	C9	1.514327
C5	C6	1.496229
C6	C10	1.513941
C6	C11	1.512002
C6	C7	1.526609
C7	H27	1.084420
C7	C12	1.472341
C8	H29	1.091764
C8	H30	1.091249
C8	H28	1.084247
C9	H31	1.091714
C9	H33	1.091025
C9	H32	1.087946
C10	H36	1.091797
C10	H35	1.087887
C10	H34	1.091032
C11	H39	1.091226
C11	H37	1.091470
C11	H38	1.084226
C13	C14	1.509632
C13	C15	1.465342
C13	H40	1.094693
C14	C16	1.388463
C14	C17	1.386470
C16	C18	1.386214
C16	H41	1.083560
C17	H42	1.081711
C17	C19	1.386585
C18	C20	1.391634
C19	H43	1.081692
C19	C20	1.384531
C20	H44	1.082106
C21	C22	1.386245
C21	C23	1.389444
C22	C24	1.386923
C22	H45	1.081976
C23	H46	1.082648
C23	C25	1.385604
C24	H47	1.082033
C24	C26	1.386460
C25	C26	1.387868
C25	H48	1.081947
C26	H49	1.081463

Total SCF energy

	Value	Units
Total Energy	-1132.67539482	Eh
Nuclear Repulsion	2209.22729876	Eh
Electronic Energy	-3341.90269358	Eh
One Electron Energy	-5926.99095588	Eh
Two Electron Energy	2585.08826231	Eh
Potential Energy	-2260.39819568	Eh
Kinetic Energy	1127.72280086	Eh
Virial Ratio	2.00439168
Dispersion correction	-0.023392354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.01267	-29.03777	0.97490
y	3.01339	-4.06913	-1.05573
z	-13.18855	11.87272	-1.31582
μ [Debye]			4.95252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67539482	Eh
Final Single Point Energy	-1132.69878717
Nuclear Repulsion	2209.22729876	Eh
Dispersion correction	-0.023392354	Eh

Report data

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