Phosalone_CONF49_gas

Title:	Phosalone_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381448
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_CONF49_gas
Cl	4.979618	-2.104630	-1.005308
S	-0.657269	1.207909	2.133666
S	-3.079580	-1.040292	2.348286
P	-2.092624	0.059278	1.136573
O	0.917327	0.765274	-2.271322
O	-1.301468	-0.703024	-0.039879
O	-2.866404	1.180517	0.314974
O	-0.822190	2.183069	-2.020593
N	0.605340	1.645017	-0.270066
C	1.696256	0.803319	-0.171908
C	-0.043261	2.317349	0.806123
C	1.870009	0.272419	-1.441261
C	0.107596	1.602381	-1.557751
C	2.534027	0.448123	0.863169
C	2.863251	-0.622377	-1.747469
C	3.552719	-0.459301	0.580403
C	3.707211	-0.978900	-0.696911
C	-0.578459	-1.916991	0.206640
C	-4.141213	0.944403	-0.306509
C	-0.451577	-2.669234	-1.095479
C	-4.026992	0.156308	-1.591235
H	0.652764	2.985328	1.316574
H	-0.859891	2.912126	0.405218
H	2.408418	0.833902	1.864723
H	2.985588	-1.028076	-2.741504
H	4.228732	-0.764645	1.366207
H	0.404169	-1.666224	0.615277
H	-1.109522	-2.516566	0.950031
H	-4.801189	0.447474	0.408806
H	-4.539233	1.939472	-0.497459
H	0.054683	-2.076530	-1.855850
H	0.131940	-3.575538	-0.934822
H	-1.428324	-2.960133	-1.480326
H	-3.734636	-0.877375	-1.411752
H	-4.997048	0.142916	-2.088989
H	-3.302763	0.610392	-2.265937

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	1.726672
S2	C11	1.835820
S2	P4	2.091361
S3	P4	1.910860
P4	O6	1.609681
P4	O7	1.590892
O5	C12	1.356285
O5	C13	1.365868
O6	C18	1.434305
O7	C19	1.437751
O8	C13	1.189926
N9	C11	1.425095
N9	C10	1.381372
N9	C13	1.381195
C10	C14	1.378190
C10	C12	1.386832
C11	H22	1.091424
C11	H23	1.086908
C12	C15	1.371478
C14	C16	1.393237
C14	H24	1.080608
C15	H25	1.080585
C15	C17	1.393933
C16	C17	1.387581
C16	H26	1.080609
C18	H28	1.092771
C18	C20	1.509133
C18	H27	1.093355
C19	C21	1.511510
C19	H30	1.088597
C19	H29	1.092786
C20	H33	1.089387
C20	H32	1.089812
C20	H31	1.088927
C21	H36	1.089001
C21	H35	1.090388
C21	H34	1.089122

Total SCF energy

	Value	Units
Total Energy	-2420.14058126	Eh
Nuclear Repulsion	2506.92929455	Eh
Electronic Energy	-4927.06987581	Eh
One Electron Energy	-8319.22022189	Eh
Two Electron Energy	3392.15034608	Eh
Potential Energy	-4834.15918292	Eh
Kinetic Energy	2414.01860166	Eh
Virial Ratio	2.00253601
Dispersion correction	-0.023763575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.01456	18.67159	0.65703
y	-2.53609	2.71670	0.18061
z	-5.65022	5.55047	-0.09976
μ [Debye]			1.75045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14058126	Eh
Final Single Point Energy	-2420.16434483
Nuclear Repulsion	2506.92929455	Eh
Dispersion correction	-0.023763575	Eh

Report data

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