Phosalone_CONF149_gas

Title:	Phosalone_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381480
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_CONF149_gas
Cl	4.781211	-2.220075	0.525576
S	-1.914699	1.268705	-0.883309
S	-1.823965	0.649047	2.458522
P	-2.143353	-0.085010	0.713682
O	2.330705	1.286264	-2.315718
O	-1.247933	-1.360955	0.405855
O	-3.614273	-0.613972	0.372287
O	0.755098	2.801705	-2.893718
N	0.775049	1.769911	-0.822582
C	1.582842	0.794396	-0.258076
C	-0.472403	2.260254	-0.341593
C	2.550607	0.522271	-1.214233
C	1.220297	2.047224	-2.098580
C	1.592452	0.150712	0.960450
C	3.554604	-0.393864	-1.022947
C	2.598512	-0.785859	1.179672
C	3.553619	-1.047313	0.208116
C	-1.261488	-2.068355	-0.844268
C	-4.775720	0.155401	0.728330
C	0.079136	-2.734418	-1.034302
C	-5.431046	-0.413035	1.964009
H	-0.473484	2.316806	0.747328
H	-0.639450	3.256776	-0.744350
H	0.846771	0.338018	1.720828
H	4.300774	-0.595155	-1.778028
H	2.631189	-1.318260	2.119269
H	-2.069162	-2.802024	-0.815571
H	-1.462389	-1.377757	-1.667937
H	-4.507689	1.204614	0.879692
H	-5.441667	0.107882	-0.133128
H	0.882865	-2.002524	-1.104705
H	0.307541	-3.415197	-0.215283
H	0.067158	-3.311870	-1.958778
H	-6.340108	0.146940	2.185596
H	-5.706071	-1.457534	1.822062
H	-4.770306	-0.339626	2.826607

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	1.727175
S2	C11	1.832169
S2	P4	2.105993
S3	P4	1.919717
P4	O6	1.588890
P4	O7	1.599987
O5	C12	1.358422
O5	C13	1.363530
O6	C18	1.436456
O7	C19	1.437936
O8	C13	1.190754
N9	C10	1.386660
N9	C13	1.379608
N9	C11	1.424052
C10	C14	1.378124
C10	C12	1.387392
C11	H22	1.090389
C11	H23	1.087738
C12	C15	1.372554
C14	H24	1.081341
C14	C16	1.391898
C15	C17	1.393741
C15	H25	1.080479
C16	C17	1.387267
C16	H26	1.080445
C18	H28	1.093489
C18	H27	1.091527
C18	C20	1.508982
C19	H30	1.089887
C19	H29	1.093434
C19	C21	1.509793
C20	H33	1.090069
C20	H31	1.089314
C20	H32	1.089230
C21	H36	1.089055
C21	H35	1.089388
C21	H34	1.090443

Total SCF energy

	Value	Units
Total Energy	-2420.14291387	Eh
Nuclear Repulsion	2452.38928924	Eh
Electronic Energy	-4872.53220311	Eh
One Electron Energy	-8209.92320353	Eh
Two Electron Energy	3337.39100042	Eh
Potential Energy	-4834.16496260	Eh
Kinetic Energy	2414.02204873	Eh
Virial Ratio	2.00253555
Dispersion correction	-0.021660776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.42910	24.37205	-1.05705
y	-5.99810	5.32443	-0.67367
z	2.46051	-2.21601	0.24450
μ [Debye]			3.24611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14291387	Eh
Final Single Point Energy	-2420.16457465
Nuclear Repulsion	2452.38928924	Eh
Dispersion correction	-0.021660776	Eh

Report data

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