Phosalone_CONF411_gas

Title:	Phosalone_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381454
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF411_gas
Cl	5.507545	-1.589173	0.318574
S	-1.380028	0.504786	-1.102835
S	-1.760185	-0.199807	2.232958
P	-2.505577	-0.300697	0.457036
O	2.763395	2.227807	-1.749069
O	-2.786715	-1.767740	-0.117092
O	-3.918844	0.402887	0.256846
O	0.971468	3.538945	-2.179024
N	0.908071	1.822178	-0.624913
C	1.831932	0.872586	-0.225859
C	-0.467320	1.866936	-0.269247
C	2.984193	1.158054	-0.941006
C	1.472007	2.636369	-1.585866
C	1.784559	-0.175368	0.666629
C	4.139770	0.430947	-0.809610
C	2.945737	-0.928428	0.820246
C	4.090616	-0.627117	0.096160
C	-1.804551	-2.807507	-0.016745
C	-4.905836	0.458621	1.298156
C	-2.476389	-4.120994	-0.334257
C	-5.516323	-0.889412	1.605851
H	-0.590464	1.758171	0.809389
H	-0.881856	2.817996	-0.592138
H	0.891483	-0.406742	1.232782
H	5.032617	0.661018	-1.372649
H	2.956161	-1.757687	1.512828
H	-0.990917	-2.600916	-0.717018
H	-1.384526	-2.818640	0.992331
H	-4.459900	0.895934	2.194452
H	-5.658206	1.150581	0.922410
H	-2.903066	-4.120376	-1.336276
H	-1.744227	-4.926297	-0.280709
H	-3.269505	-4.340176	0.379690
H	-4.794208	-1.563187	2.066012
H	-6.337870	-0.757380	2.310378
H	-5.912840	-1.362611	0.708706

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	C17	1.727052
S2	P4	2.085392
S2	C11	1.839391
S3	P4	1.928649
P4	O7	1.591361
P4	O6	1.600274
O5	C12	1.358709
O5	C13	1.364273
O6	C18	1.433817
O7	C19	1.435822
O8	C13	1.190386
N9	C10	1.383650
N9	C11	1.421338
N9	C13	1.379986
C10	C12	1.385869
C10	C14	1.377311
C11	H22	1.091077
C11	H23	1.086561
C12	C15	1.371608
C14	C16	1.392491
C14	H24	1.082427
C15	H25	1.080334
C15	C17	1.393677
C16	H26	1.080486
C16	C17	1.387745
C18	H27	1.093189
C18	H28	1.093060
C18	C20	1.509115
C19	C21	1.511477
C19	H29	1.092451
C19	H30	1.089061
C20	H32	1.089698
C20	H31	1.089080
C20	H33	1.089401
C21	H35	1.090289
C21	H36	1.089042
C21	H34	1.089574

Total SCF energy

	Value	Units
Total Energy	-2420.14222823	Eh
Nuclear Repulsion	2364.87643608	Eh
Electronic Energy	-4785.01866431	Eh
One Electron Energy	-8034.87335023	Eh
Two Electron Energy	3249.85468592	Eh
Potential Energy	-4834.18342583	Eh
Kinetic Energy	2414.04119760	Eh
Virial Ratio	2.00252731
Dispersion correction	-0.018465275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.31913	32.10392	-1.21520
y	-13.73299	12.49336	-1.23962
z	7.19908	-6.43849	0.76059
μ [Debye]			4.81729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14222823	Eh
Final Single Point Energy	-2420.16069351
Nuclear Repulsion	2364.87643608	Eh
Dispersion correction	-0.018465275	Eh

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