dmpa_CONF44_water

Title:	dmpa_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378445
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_CONF44_water
Cl	0.223964	0.959918	-2.483648
Cl	4.490414	1.879922	0.642043
S	-1.488340	-1.935807	1.909266
P	-1.590054	-1.333298	0.082862
O	-0.173201	-1.374033	-0.754188
O	-2.305002	-2.309338	-0.967150
N	-2.279909	0.141473	-0.096664
C	-2.420989	1.159323	0.950045
C	-3.609943	2.042526	0.612067
C	-1.149274	1.972226	1.131747
C	0.894914	-0.606621	-0.392924
C	1.208392	0.524930	-1.138188
C	1.705274	-0.965054	0.672636
C	-3.648898	-2.732042	-0.717491
C	2.313531	1.298588	-0.825472
C	2.813246	-0.201591	0.999518
C	3.103229	0.926116	0.249314
H	-2.635511	0.627629	1.877875
H	-2.325717	0.506607	-1.042298
H	-3.446561	2.584299	-0.322255
H	-4.525303	1.459117	0.512288
H	-3.764951	2.780560	1.398888
H	-0.314245	1.338681	1.435389
H	-1.287492	2.730313	1.903880
H	-0.873938	2.482380	0.206726
H	1.477646	-1.854598	1.243156
H	-3.728183	-3.248794	0.239553
H	-3.913414	-3.419895	-1.515970
H	-4.339718	-1.888888	-0.729707
H	2.549393	2.175001	-1.412769
H	3.441712	-0.492800	1.828997

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	1.722956
Cl2	C17	1.728660
S3	P4	1.925906
P4	N7	1.638011
P4	O6	1.601977
P4	O5	1.646142
O5	C11	1.363929
O6	C14	1.430757
N7	H19	1.014714
N7	C8	1.466807
C8	C9	1.519174
C8	H18	1.090682
C8	C10	1.520226
C9	H22	1.089866
C9	H20	1.092323
C9	H21	1.090049
C10	H24	1.090866
C10	H25	1.091664
C10	H23	1.091261
C11	C13	1.385848
C11	C12	1.390717
C12	C15	1.384800
C13	C16	1.384677
C13	H26	1.081016
C14	H27	1.090528
C14	H28	1.086591
C14	H29	1.090087
C15	C17	1.384747
C15	H30	1.081040
C16	C17	1.385142
C16	H31	1.080651

Solvation input


CPCM Dielectric	-0.02030857Eh
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	-2254.84510190	Eh
Nuclear Repulsion	1860.99131153	Eh
Electronic Energy	-4115.83641343	Eh
One Electron Energy	-6806.75396119	Eh
Two Electron Energy	2690.91754775	Eh
Potential Energy	-4504.30278312	Eh
Kinetic Energy	2249.45768122	Eh
Virial Ratio	2.00239499
Dispersion correction	-0.018224204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.80749	25.62170	-1.18579
y	3.19216	-2.08832	1.10383
z	7.78209	-8.33990	-0.55780
μ [Debye]			4.35508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.8451019	Eh
Final Single Point Energy	-2254.86332611
CPCM Dielectric	-0.02030857	Eh
Nuclear Repulsion	1860.99131153	Eh
Dispersion correction	-0.018224204	Eh

Report data

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