Pyraclofos_CONF149_water

Title:	Pyraclofos_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393577
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_CONF149_water
Cl	-6.581968	-2.107699	-0.509053
S	2.882227	0.663240	-1.182890
P	2.833295	0.228266	0.838820
O	1.796719	1.340818	1.409962
O	4.180085	0.692918	1.526039
O	2.501707	-1.171366	1.185672
N	-1.538118	0.796310	0.466147
N	-1.424249	2.083778	0.136148
C	3.223958	-0.986303	-1.927372
C	2.035406	-1.517843	-2.707721
C	0.495728	1.328281	0.980377
C	-2.740241	0.101893	0.229899
C	-0.397164	0.289135	0.989033
C	-0.189747	2.423542	0.438769
C	0.799116	-1.788002	-1.868221
C	4.876853	1.919672	1.204634
C	-2.717616	-1.266642	-0.009324
C	-3.947281	0.789827	0.230887
C	-3.901426	-1.951025	-0.229819
C	-5.129839	0.109958	-0.004709
C	6.159384	1.606842	0.479983
C	-5.100972	-1.257657	-0.227515
H	3.528588	-1.676277	-1.142401
H	4.082324	-0.834261	-2.579933
H	1.793438	-0.829175	-3.520336
H	2.371018	-2.443439	-3.183899
H	-0.314058	-0.725255	1.340886
H	0.016880	-2.241911	-2.476579
H	0.392772	-0.868375	-1.447126
H	1.013767	-2.468625	-1.043080
H	0.173717	3.424442	0.265323
H	5.067145	2.414123	2.155899
H	4.243880	2.583838	0.612559
H	-1.783663	-1.812509	-0.043026
H	-3.974539	1.853431	0.419741
H	-3.876878	-3.015891	-0.415208
H	-6.066474	0.650054	-0.001743
H	6.805665	0.960090	1.073151
H	5.970179	1.127118	-0.480225
H	6.697699	2.535765	0.291351

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	1.730660
S2	C9	1.841745
S2	P3	2.068552
P3	O6	1.479604
P3	O4	1.624335
P3	O5	1.581776
O4	C11	1.370138
O5	C16	1.446967
N7	C13	1.353666
N7	N8	1.333956
N7	C12	1.408236
N8	C14	1.315680
C9	H23	1.088597
C9	H24	1.088919
C9	C10	1.517938
C10	C15	1.518604
C10	H26	1.093668
C10	H25	1.092316
C11	C14	1.401004
C11	C13	1.370093
C12	C17	1.389470
C12	C18	1.389316
C13	H27	1.076891
C14	H31	1.078884
C15	H30	1.090954
C15	H29	1.090023
C15	H28	1.089966
C16	H32	1.088852
C16	C21	1.505944
C16	H33	1.091936
C17	H34	1.082301
C17	C19	1.385065
C18	C20	1.384258
C18	H35	1.080584
C19	C22	1.385523
C19	H36	1.081162
C20	H37	1.081202
C20	C22	1.385946
C21	H38	1.089870
C21	H40	1.090075
C21	H39	1.089923

Solvation input


CPCM Dielectric	-0.03426350Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46397985	Eh
Nuclear Repulsion	2286.89731214	Eh
Electronic Energy	-4366.36129200	Eh
One Electron Energy	-7405.04098725	Eh
Two Electron Energy	3038.67969525	Eh
Potential Energy	-4152.99374522	Eh
Kinetic Energy	2073.52976536	Eh
Virial Ratio	2.00286189
Dispersion correction	-0.020525105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.30784	-29.80447	1.50337
y	1.18983	-0.53786	0.65197
z	-9.71892	8.55873	-1.16019
μ [Debye]			5.10341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46397985	Eh
Final Single Point Energy	-2079.48450496
CPCM Dielectric	-0.0342635	Eh
Nuclear Repulsion	2286.89731214	Eh
Dispersion correction	-0.020525105	Eh

Report data

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