Phosalone_CONF171_gas

Title:	Phosalone_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381472
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_CONF171_gas
Cl	4.920226	-2.082244	0.479838
S	-1.858766	1.244472	-0.881329
S	-1.834059	0.633396	2.464289
P	-2.078090	-0.112015	0.711983
O	2.391963	1.420355	-2.295478
O	-1.126998	-1.354717	0.444719
O	-3.523363	-0.684288	0.328611
O	0.781625	2.907742	-2.848848
N	0.813556	1.825880	-0.803377
C	1.641620	0.856926	-0.257333
C	-0.449076	2.271793	-0.319360
C	2.624809	0.636152	-1.211044
C	1.260574	2.146229	-2.068667
C	1.657511	0.181611	0.944062
C	3.654699	-0.252835	-1.032517
C	2.687922	-0.732390	1.148163
C	3.660233	-0.939223	0.180220
C	-0.981068	-2.043340	-0.805856
C	-4.719781	0.012375	0.717273
C	-1.776028	-3.327767	-0.813997
C	-5.356128	-0.661915	1.908523
H	-0.456136	2.311306	0.770414
H	-0.643349	3.269528	-0.706375
H	0.903400	0.332268	1.704592
H	4.414415	-0.411178	-1.784277
H	2.729614	-1.286480	2.074785
H	-1.266683	-1.393652	-1.637178
H	0.086630	-2.242720	-0.901666
H	-4.497751	1.059765	0.937448
H	-5.375922	-0.010057	-0.152517
H	-1.578139	-3.869051	-1.739588
H	-1.492139	-3.972182	0.016957
H	-2.846435	-3.139119	-0.756089
H	-5.574467	-1.708701	1.700253
H	-4.707305	-0.607558	2.781281
H	-6.294985	-0.164585	2.153098

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	1.727383
S2	P4	2.103997
S2	C11	1.832600
S3	P4	1.919835
P4	O7	1.601026
P4	O6	1.587550
O5	C12	1.358377
O5	C13	1.363223
O6	C18	1.435073
O7	C19	1.437989
O8	C13	1.190788
N9	C11	1.423851
N9	C10	1.386624
N9	C13	1.379640
C10	C12	1.387432
C10	C14	1.378279
C11	H23	1.087657
C11	H22	1.090513
C12	C15	1.372167
C14	H24	1.081567
C14	C16	1.392409
C15	C17	1.393517
C15	H25	1.080455
C16	H26	1.080455
C16	C17	1.387473
C18	H27	1.093054
C18	C20	1.510556
C18	H28	1.090372
C19	C21	1.509530
C19	H29	1.093069
C19	H30	1.089752
C20	H33	1.088445
C20	H31	1.090352
C20	H32	1.089196
C21	H35	1.088868
C21	H36	1.090232
C21	H34	1.089408

Total SCF energy

	Value	Units
Total Energy	-2420.14191012	Eh
Nuclear Repulsion	2433.82404928	Eh
Electronic Energy	-4853.96595940	Eh
One Electron Energy	-8172.79788646	Eh
Two Electron Energy	3318.83192706	Eh
Potential Energy	-4834.16531503	Eh
Kinetic Energy	2414.02340491	Eh
Virial Ratio	2.00253457
Dispersion correction	-0.020594113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.59767	28.51547	-1.08220
y	-8.56859	7.78129	-0.78730
z	2.99045	-2.75916	0.23129
μ [Debye]			3.45207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14191012	Eh
Final Single Point Energy	-2420.16250423
Nuclear Repulsion	2433.82404928	Eh
Dispersion correction	-0.020594113	Eh

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