dmpa_CONF43_water

Title:	dmpa_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378446
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14Cl2NO2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
dmpa_CONF43_water
Cl	0.231638	1.116380	-2.371564
Cl	4.605693	1.747354	0.675714
S	-1.434347	-1.869488	1.920719
P	-1.576425	-1.287547	0.090508
O	-0.173482	-1.311400	-0.768541
O	-2.288755	-2.284470	-0.941746
N	-2.297936	0.170793	-0.091354
C	-2.438421	1.201979	0.941800
C	-3.632499	2.073741	0.591667
C	-1.171392	2.025687	1.110052
C	0.918923	-0.586190	-0.393433
C	1.238287	0.580462	-1.079996
C	1.751082	-1.027089	0.623596
C	-3.617694	-2.737444	-0.668826
C	2.370939	1.308169	-0.754491
C	2.887760	-0.311680	0.960604
C	3.183550	0.851993	0.269838
H	-2.647166	0.683325	1.878443
H	-2.380696	0.516353	-1.041993
H	-3.782599	2.833688	1.358468
H	-3.477698	2.589379	-0.359028
H	-4.547302	1.485912	0.515472
H	-0.327585	1.399529	1.404552
H	-1.308669	2.781587	1.884679
H	-0.910570	2.539641	0.183092
H	1.516943	-1.943806	1.146511
H	-3.852014	-3.489617	-1.417325
H	-4.337330	-1.922147	-0.744510
H	-3.686584	-3.187907	0.322188
H	2.611531	2.212879	-1.295260
H	3.532669	-0.666974	1.751947

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	C12	1.722991
Cl2	C17	1.728843
S3	P4	1.925750
P4	N7	1.637195
P4	O6	1.602129
P4	O5	1.645230
O5	C11	1.363812
O6	C14	1.430297
N7	H19	1.014877
N7	C8	1.466454
C8	C9	1.519337
C8	H18	1.090815
C8	C10	1.520581
C9	H20	1.089969
C9	H21	1.092551
C9	H22	1.090052
C10	H24	1.090998
C10	H25	1.091527
C10	H23	1.091244
C11	C13	1.386084
C11	C12	1.390841
C12	C15	1.385067
C13	C16	1.384710
C13	H26	1.081032
C14	H29	1.090766
C14	H27	1.086702
C14	H28	1.090098
C15	C17	1.384804
C15	H30	1.081118
C16	C17	1.385202
C16	H31	1.080909

Solvation input


CPCM Dielectric	-0.02036853Eh
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	-2254.84493321	Eh
Nuclear Repulsion	1859.65399349	Eh
Electronic Energy	-4114.49892671	Eh
One Electron Energy	-6804.12952823	Eh
Two Electron Energy	2689.63060152	Eh
Potential Energy	-4504.30043819	Eh
Kinetic Energy	2249.45550497	Eh
Virial Ratio	2.00239588
Dispersion correction	-0.018132454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.20622	25.96684	-1.23938
y	2.99157	-1.97642	1.01515
z	7.34125	-7.92780	-0.58654
μ [Debye]			4.33646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84493321	Eh
Final Single Point Energy	-2254.86306567
CPCM Dielectric	-0.02036853	Eh
Nuclear Repulsion	1859.65399349	Eh
Dispersion correction	-0.018132454	Eh

Report data

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