Pyraclofos_CONF266_gas

Title:	Pyraclofos_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393731
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF266_gas
Cl	-6.326830	-2.412683	0.491325
S	3.280780	0.589397	-1.733055
P	3.063711	0.380325	0.313260
O	2.022429	1.569609	0.694457
O	4.407759	0.994728	0.897328
O	2.674560	-0.958917	0.798074
N	-1.342194	0.726194	0.202886
N	-1.336458	1.932774	-0.358636
C	3.348278	-1.161324	-2.280228
C	2.120066	-1.565599	-3.080711
C	0.701589	1.420304	0.398644
C	-2.526882	-0.026631	0.247768
C	-0.127725	0.369401	0.687951
C	-0.101794	2.368897	-0.255429
C	0.822843	-1.526090	-2.290033
C	4.817725	0.754862	2.253899
C	-3.756173	0.619553	0.213760
C	-2.474734	-1.411959	0.328972
C	-4.925023	-0.117034	0.278062
C	-3.644600	-2.148216	0.407429
C	4.146335	1.690579	3.233915
C	-4.866992	-1.497963	0.385965
H	3.470982	-1.797434	-1.404721
H	4.252157	-1.245459	-2.883190
H	2.035019	-0.936919	-3.970496
H	2.302228	-2.581664	-3.444900
H	0.058938	-0.558756	1.198501
H	-0.000518	-1.933996	-2.875933
H	0.557081	-0.506061	-2.014460
H	0.905300	-2.107026	-1.370079
H	0.181215	3.334584	-0.643065
H	5.895775	0.910930	2.251559
H	4.632625	-0.288432	2.517519
H	-3.794129	1.696475	0.136582
H	-1.526507	-1.932397	0.309838
H	-5.881172	0.386671	0.254678
H	-3.601250	-3.226311	0.471441
H	4.293736	2.731769	2.950283
H	3.076088	1.504931	3.311655
H	4.580310	1.546468	4.223924

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	1.725961
S2	P3	2.068390
S2	C9	1.835478
P3	O5	1.589054
P3	O4	1.626031
P3	O6	1.476500
O4	C11	1.361769
O5	C16	1.437321
N7	C12	1.404367
N7	C13	1.355553
N7	N8	1.330855
N8	C14	1.313488
C9	H23	1.089130
C9	H24	1.089789
C9	C10	1.520762
C10	C15	1.519711
C10	H26	1.094625
C10	H25	1.092789
C11	C13	1.369619
C11	C14	1.404658
C12	C17	1.389196
C12	C18	1.388685
C13	H27	1.075630
C14	H31	1.078382
C15	H30	1.091147
C15	H29	1.089509
C15	H28	1.089766
C16	C21	1.512204
C16	H32	1.089291
C16	H33	1.091888
C17	H34	1.080351
C17	C19	1.383078
C18	H35	1.081830
C18	C20	1.384491
C19	C22	1.386353
C19	H36	1.080966
C20	C22	1.384750
C20	H37	1.080863
C21	H38	1.089151
C21	H39	1.089007
C21	H40	1.090514

Total SCF energy

	Value	Units
Total Energy	-2079.45073865	Eh
Nuclear Repulsion	2286.81531932	Eh
Electronic Energy	-4366.26605797	Eh
One Electron Energy	-7404.42506355	Eh
Two Electron Energy	3038.15900558	Eh
Potential Energy	-4153.03750747	Eh
Kinetic Energy	2073.58676882	Eh
Virial Ratio	2.00282794
Dispersion correction	-0.020308776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.75886	-23.83901	0.91985
y	-0.80638	0.60421	-0.20217
z	-2.30340	2.46976	0.16636
μ [Debye]			2.43095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45073865	Eh
Final Single Point Energy	-2079.47104742
Nuclear Repulsion	2286.81531932	Eh
Dispersion correction	-0.020308776	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License