Phosalone_CONF405_gas

Title:	Phosalone_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381455
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_CONF405_gas
Cl	5.090880	-2.078501	0.358251
S	-1.605323	0.854541	-1.092002
S	-1.868330	0.219486	2.276148
P	-2.582276	-0.073041	0.507937
O	2.715536	1.881971	-1.887934
O	-2.637988	-1.593868	0.008202
O	-4.088512	0.382376	0.270636
O	1.074792	3.366558	-2.350583
N	0.885640	1.800328	-0.653718
C	1.708254	0.774935	-0.218777
C	-0.464144	2.040723	-0.273847
C	2.848039	0.859441	-1.004049
C	1.494070	2.459643	-1.703552
C	1.591943	-0.186450	0.761582
C	3.915799	0.009572	-0.864345
C	2.661417	-1.064441	0.922681
C	3.791676	-0.964536	0.124684
C	-1.470121	-2.421568	0.074946
C	-5.085875	0.287409	1.299725
C	-1.824125	-3.789337	-0.454019
C	-5.463711	-1.138772	1.628345
H	-0.585780	1.954591	0.807048
H	-0.741320	3.042810	-0.590189
H	0.714917	-0.260797	1.391243
H	4.798154	0.088063	-1.482840
H	2.611636	-1.831580	1.682204
H	-0.668485	-1.971377	-0.518146
H	-1.127458	-2.479753	1.111583
H	-4.733360	0.811126	2.190933
H	-5.938401	0.834326	0.901106
H	-2.154856	-3.742174	-1.490852
H	-0.945189	-4.431935	-0.410366
H	-2.610273	-4.254210	0.139490
H	-6.309962	-1.134579	2.315573
H	-5.755317	-1.690434	0.735832
H	-4.648073	-1.671712	2.115753

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	1.727253
S2	P4	2.091566
S2	C11	1.838123
S3	P4	1.929213
P4	O7	1.591372
P4	O6	1.601797
O5	C12	1.358079
O5	C13	1.363701
O6	C18	1.432988
O7	C19	1.436237
O8	C13	1.190352
N9	C11	1.422677
N9	C10	1.384665
N9	C13	1.380954
C10	C12	1.386688
C10	C14	1.378003
C11	H23	1.086774
C11	H22	1.091122
C12	C15	1.371826
C14	H24	1.082208
C14	C16	1.393053
C15	H25	1.080392
C15	C17	1.393726
C16	H26	1.080674
C16	C17	1.387179
C18	H28	1.093353
C18	C20	1.508614
C18	H27	1.094098
C19	C21	1.511537
C19	H29	1.092153
C19	H30	1.088492
C20	H32	1.089663
C20	H31	1.089325
C20	H33	1.089215
C21	H34	1.090156
C21	H36	1.089430
C21	H35	1.089011

Total SCF energy

	Value	Units
Total Energy	-2420.14205944	Eh
Nuclear Repulsion	2386.47681769	Eh
Electronic Energy	-4806.61887714	Eh
One Electron Energy	-8077.97657185	Eh
Two Electron Energy	3271.35769471	Eh
Potential Energy	-4834.17321272	Eh
Kinetic Energy	2414.03115327	Eh
Virial Ratio	2.00253141
Dispersion correction	-0.019273409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.87809	28.82653	-1.05156
y	-12.60903	11.43637	-1.17266
z	7.11157	-6.29112	0.82045
μ [Debye]			4.51413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14205944	Eh
Final Single Point Energy	-2420.16133285
Nuclear Repulsion	2386.47681769	Eh
Dispersion correction	-0.019273409	Eh

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