anilofos_CONF22_gas

Title:	anilofos_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369030
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19ClNO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
anilofos_CONF22_gas
Cl	5.388425	2.228083	0.046348
S	-1.065972	1.178056	0.021247
S	-3.990655	0.406159	1.612505
P	-3.104325	0.686970	-0.065541
O	-1.236636	-2.139461	0.614583
O	-3.198172	-0.470171	-1.156176
O	-3.592867	1.935794	-0.950353
N	0.922315	-1.654622	0.143902
C	1.081254	-2.898555	-0.627166
C	1.976677	-0.706081	0.121197
C	0.795859	-2.666327	-2.106049
C	2.447266	-3.529717	-0.407888
C	-0.305557	-1.364339	0.664626
C	-0.490029	0.004666	1.289246
C	2.946918	-0.725372	1.116869
C	2.070933	0.236117	-0.896646
C	3.997235	0.176141	1.101153
C	3.117486	1.144662	-0.922074
C	4.078055	1.105663	0.075580
C	-4.012375	-1.625737	-0.964406
C	-3.876846	3.180963	-0.325966
H	0.326315	-3.578775	-0.235879
H	-0.182412	-2.207295	-2.250292
H	0.801375	-3.615511	-2.643341
H	1.551829	-2.028102	-2.566775
H	2.644560	-3.706629	0.649503
H	2.479376	-4.494763	-0.913807
H	3.258201	-2.922488	-0.811299
H	-1.246261	-0.059365	2.072964
H	0.415196	0.438990	1.709421
H	2.873378	-1.452875	1.914491
H	1.310686	0.271376	-1.664893
H	4.747551	0.157195	1.879128
H	3.182252	1.879035	-1.712708
H	-3.696489	-2.346596	-1.713661
H	-3.872560	-2.052457	0.025936
H	-5.064997	-1.385131	-1.112487
H	-2.985297	3.609691	0.136645
H	-4.226605	3.849697	-1.108740
H	-4.651626	3.073436	0.434080

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	C19	1.725616
S2	C14	1.821092
S2	P4	2.098471
S3	P4	1.918404
P4	O7	1.606589
P4	O6	1.592880
O5	C13	1.212529
O6	C20	1.426547
O7	C21	1.421601
N8	C9	1.472133
N8	C10	1.418423
N8	C13	1.364950
C9	C11	1.523967
C9	C12	1.520670
C9	H22	1.088916
C10	C15	1.390361
C10	C16	1.390189
C11	H25	1.091371
C11	H24	1.090717
C11	H23	1.090197
C12	H26	1.090091
C12	H27	1.090091
C12	H28	1.090451
C13	C14	1.516033
C14	H30	1.088401
C14	H29	1.090963
C15	C17	1.384247
C15	H31	1.082067
C16	C18	1.386136
C16	H32	1.081398
C17	C19	1.386486
C17	H33	1.081008
C18	H34	1.081018
C18	C19	1.385470
C20	H35	1.086648
C20	H37	1.089877
C20	H36	1.087389
C21	H39	1.087323
C21	H38	1.092097
C21	H40	1.090649

Total SCF energy

	Value	Units
Total Energy	-2385.40426877	Eh
Nuclear Repulsion	2424.32058593	Eh
Electronic Energy	-4809.72485471	Eh
One Electron Energy	-8106.05366489	Eh
Two Electron Energy	3296.32881019	Eh
Potential Energy	-4764.65874858	Eh
Kinetic Energy	2379.25447981	Eh
Virial Ratio	2.00258475
Dispersion correction	-0.022962960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81106	6.83098	1.01993
y	-19.56702	19.44523	-0.12179
z	-7.47630	6.98779	-0.48850
μ [Debye]			2.89109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2385.40426877	Eh
Final Single Point Energy	-2385.42723173
Nuclear Repulsion	2424.32058593	Eh
Dispersion correction	-0.022962960	Eh

Report data

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