dmpa_CONF17_water

Title:	dmpa_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378455
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_CONF17_water
Cl	1.196243	-0.769702	-2.669952
Cl	4.880866	1.215563	0.700162
S	-1.255170	-2.048453	1.827955
P	-1.828285	-0.806518	0.477690
O	-0.646636	-0.271111	-0.531071
O	-2.807496	-1.374660	-0.655435
N	-2.546062	0.543914	1.037566
C	-3.019764	1.665172	0.220882
C	-2.546368	2.970610	0.839014
C	-4.531343	1.623046	0.061558
C	0.615728	0.072043	-0.176768
C	1.611465	-0.105124	-1.134812
C	0.958377	0.606184	1.057707
C	-2.431192	-2.510329	-1.442360
C	2.924583	0.250189	-0.878206
C	2.270614	0.955104	1.332175
C	3.242870	0.775326	0.363389
H	-2.563279	1.568818	-0.765978
H	-2.900127	0.504527	1.984401
H	-2.879583	3.820322	0.242681
H	-2.946195	3.093352	1.847867
H	-1.458039	3.004558	0.898563
H	-5.027067	1.688112	1.032313
H	-4.852468	0.700640	-0.422506
H	-4.876528	2.459561	-0.546842
H	0.206050	0.766530	1.816883
H	-3.316145	-2.821624	-1.991114
H	-2.096520	-3.333785	-0.810132
H	-1.642519	-2.253377	-2.149385
H	3.683139	0.110963	-1.636154
H	2.521984	1.368099	2.298961

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	1.723580
Cl2	C17	1.729236
S3	P4	1.921999
P4	O5	1.643336
P4	O6	1.601753
P4	N7	1.628598
O5	C11	1.355304
O6	C14	1.431992
N7	H19	1.011637
N7	C8	1.465806
C8	H18	1.091584
C8	C10	1.520536
C8	C9	1.519987
C9	H20	1.090255
C9	H21	1.092113
C9	H22	1.090485
C10	H25	1.090441
C10	H23	1.091944
C10	H24	1.090079
C11	C12	1.393100
C11	C13	1.388036
C12	C15	1.384331
C13	C16	1.385296
C13	H26	1.080766
C14	H28	1.090778
C14	H27	1.086820
C14	H29	1.089915
C15	C17	1.385148
C15	H30	1.081331
C16	H31	1.080938
C16	C17	1.384250

Solvation input


CPCM Dielectric	-0.02034471Eh
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	-2254.84660859	Eh
Nuclear Repulsion	1823.31422394	Eh
Electronic Energy	-4078.16083253	Eh
One Electron Energy	-6731.40290385	Eh
Two Electron Energy	2653.24207133	Eh
Potential Energy	-4504.29831114	Eh
Kinetic Energy	2249.45170256	Eh
Virial Ratio	2.00239832
Dispersion correction	-0.016647731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.60641	31.24620	-1.36021
y	10.39292	-8.96072	1.43220
z	3.72363	-4.08872	-0.36509
μ [Debye]			5.10557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84660859	Eh
Final Single Point Energy	-2254.86325632
CPCM Dielectric	-0.02034471	Eh
Nuclear Repulsion	1823.31422394	Eh
Dispersion correction	-0.016647731	Eh

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