anilofos_CONF47_water

Title:	anilofos_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369022
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_CONF47_water
Cl	4.848799	2.131293	-0.506245
S	-2.294778	0.495311	1.722239
S	-4.173296	1.860065	-0.580503
P	-2.477545	1.006460	-0.285722
O	-1.364298	-2.389836	1.467609
O	-2.138961	-0.302288	-1.142528
O	-1.149990	1.803759	-0.685719
N	0.534400	-1.821969	0.372009
C	0.685389	-3.155854	-0.239235
C	1.569681	-0.871917	0.152210
C	0.712093	-3.072165	-1.757461
C	1.901296	-3.886147	0.309340
C	-0.512376	-1.559031	1.182853
C	-0.598587	-0.163221	1.775607
C	2.595862	-0.742966	1.080373
C	1.566952	-0.074047	-0.985828
C	3.608877	0.182222	0.884759
C	2.576490	0.852604	-1.193670
C	3.588248	0.972260	-0.253775
C	-3.118824	-1.336078	-1.288573
C	-0.917399	3.117275	-0.170811
H	-0.203632	-3.712152	0.048877
H	0.685832	-4.080634	-2.171149
H	1.615995	-2.588999	-2.130411
H	-0.153953	-2.532306	-2.142362
H	2.836069	-3.404620	0.018476
H	1.870999	-3.951869	1.397301
H	1.920011	-4.902850	-0.084231
H	-0.357481	-0.234793	2.839211
H	0.085546	0.563975	1.348596
H	2.599419	-1.359371	1.969863
H	0.768827	-0.162703	-1.709488
H	4.400989	0.282524	1.613935
H	2.566905	1.474985	-2.077902
H	-4.026597	-0.949488	-1.751667
H	-2.678550	-2.090118	-1.935398
H	-3.367063	-1.787545	-0.328085
H	-1.669797	3.817316	-0.534072
H	-0.914000	3.124671	0.920113
H	0.062278	3.420572	-0.530025

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	1.730921
S2	C14	1.820323
S2	P4	2.080044
S3	P4	1.921226
P4	O7	1.599402
P4	O6	1.600493
O5	C13	1.223558
O6	C20	1.431846
O7	C21	1.429879
N8	C10	1.422223
N8	C9	1.475014
N8	C13	1.349942
C9	C11	1.520765
C9	C12	1.520754
C9	H22	1.087582
C10	C15	1.389663
C10	C16	1.389869
C11	H24	1.090679
C11	H23	1.090338
C11	H25	1.090703
C12	H28	1.090382
C12	H27	1.090365
C12	H26	1.090995
C13	C14	1.518906
C14	H30	1.085905
C14	H29	1.092936
C15	C17	1.385798
C15	H31	1.082202
C16	H32	1.080994
C16	C18	1.386019
C17	H33	1.081295
C17	C19	1.385946
C18	H34	1.081349
C18	C19	1.386137
C20	H37	1.089946
C20	H36	1.086646
C20	H35	1.089936
C21	H39	1.090954
C21	H40	1.086642
C21	H38	1.090009

Solvation input


CPCM Dielectric	-0.03649350Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2385.42192531	Eh
Nuclear Repulsion	2489.32598050	Eh
Electronic Energy	-4874.74790581	Eh
One Electron Energy	-8235.37823889	Eh
Two Electron Energy	3360.63033308	Eh
Potential Energy	-4764.61494874	Eh
Kinetic Energy	2379.19302343	Eh
Virial Ratio	2.00261807
Dispersion correction	-0.026220910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.87775	0.96802	2.84577
y	-22.01391	21.52702	-0.48689
z	-3.92762	3.75526	-0.17236
μ [Debye]			7.35154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2385.42192531	Eh
Final Single Point Energy	-2385.44814622
CPCM Dielectric	-0.0364935	Eh
Nuclear Repulsion	2489.3259805	Eh
Dispersion correction	-0.026220910	Eh

Report data

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