Phosalone_CONF181_gas

Title:	Phosalone_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381469
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_CONF181_gas
Cl	4.857612	0.517146	2.170203
S	-2.069340	0.532665	-1.499560
S	-0.891610	-2.604312	-0.827528
P	-1.738880	-1.013570	-0.141965
O	1.403369	3.096682	-0.614858
O	-3.219760	-1.198705	0.436630
O	-0.993511	-0.261805	1.049520
O	-0.297650	3.446107	-2.066535
N	0.537865	1.335900	-1.631738
C	1.525647	0.862492	-0.783942
C	-0.447937	0.593701	-2.346130
C	2.051615	1.990186	-0.169997
C	0.451106	2.707151	-1.510075
C	2.034803	-0.388899	-0.513587
C	3.073746	1.936202	0.743451
C	3.073851	-0.472579	0.409519
C	3.574675	0.666416	1.022911
C	-4.189683	-2.023190	-0.223742
C	-0.261301	-0.967524	2.064020
C	-5.338833	-2.253161	0.726402
C	-1.169588	-1.673339	3.044071
H	-0.647087	1.073058	-3.302707
H	-0.097767	-0.421477	-2.529345
H	1.635554	-1.284388	-0.968828
H	3.468037	2.823877	1.216715
H	3.494005	-1.438726	0.650439
H	-4.528358	-1.519997	-1.133537
H	-3.728125	-2.969134	-0.516647
H	0.425158	-1.672654	1.591158
H	0.334314	-0.199861	2.555640
H	-5.803506	-1.315167	1.027004
H	-6.098185	-2.862958	0.237047
H	-5.010982	-2.780222	1.621723
H	-1.694619	-2.506978	2.578096
H	-0.572396	-2.076393	3.862387
H	-1.906768	-0.992188	3.467106

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	1.727567
S2	P4	2.084013
S2	C11	1.830124
S3	P4	1.928295
P4	O6	1.600641
P4	O7	1.593851
O5	C12	1.357372
O5	C13	1.363801
O6	C18	1.434091
O7	C19	1.436447
O8	C13	1.190101
N9	C13	1.379369
N9	C10	1.385130
N9	C11	1.425840
C10	C12	1.387539
C10	C14	1.377792
C11	H22	1.088340
C11	H23	1.089391
C12	C15	1.371879
C14	C16	1.392389
C14	H24	1.080992
C15	H25	1.080468
C15	C17	1.393336
C16	H26	1.080746
C16	C17	1.387222
C18	H27	1.093449
C18	C20	1.508710
C18	H28	1.092538
C19	H30	1.088923
C19	H29	1.091803
C19	C21	1.511178
C20	H33	1.089440
C20	H32	1.089925
C20	H31	1.089089
C21	H35	1.090290
C21	H34	1.089837
C21	H36	1.089201

Total SCF energy

	Value	Units
Total Energy	-2420.14185077	Eh
Nuclear Repulsion	2454.56994993	Eh
Electronic Energy	-4874.71180070	Eh
One Electron Energy	-8214.44581694	Eh
Two Electron Energy	3339.73401624	Eh
Potential Energy	-4834.18152480	Eh
Kinetic Energy	2414.03967402	Eh
Virial Ratio	2.00252779
Dispersion correction	-0.021254103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.78908	24.31612	-0.47296
y	-17.11830	15.82942	-1.28888
z	7.10016	-6.65334	0.44681
μ [Debye]			3.66984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14185077	Eh
Final Single Point Energy	-2420.16310488
Nuclear Repulsion	2454.56994993	Eh
Dispersion correction	-0.021254103	Eh

Report data

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