dmpa_CONF27_water

Title:	dmpa_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378451
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_CONF27_water
Cl	0.462273	1.882894	-1.532125
Cl	5.267108	-0.216203	-0.382585
S	-1.475053	-2.291946	1.700918
P	-1.571439	-0.741804	0.561133
O	-0.428407	0.403487	0.828176
O	-1.257847	-0.987354	-0.993299
N	-2.975764	0.079512	0.661472
C	-3.299011	1.315846	-0.057078
C	-3.134185	2.531264	0.842840
C	-4.708951	1.218506	-0.616120
C	0.891306	0.210244	0.537831
C	1.450775	0.872823	-0.549489
C	1.695115	-0.585203	1.338807
C	-1.980692	-1.990999	-1.709882
C	2.799710	0.749638	-0.837244
C	3.044977	-0.722347	1.061323
C	3.583287	-0.054998	-0.026532
H	-2.602989	1.401075	-0.893364
H	-3.556480	-0.123740	1.464084
H	-3.371448	3.445750	0.299388
H	-3.804072	2.469763	1.702527
H	-2.113427	2.617684	1.214065
H	-5.438579	1.104062	0.187790
H	-4.809144	0.368439	-1.291104
H	-4.963428	2.121896	-1.169858
H	1.266458	-1.087852	2.194820
H	-3.024635	-1.704960	-1.838857
H	-1.931058	-2.954183	-1.200558
H	-1.511999	-2.079914	-2.686091
H	3.226036	1.271876	-1.682452
H	3.664597	-1.343914	1.692387

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	1.721323
Cl2	C17	1.728587
S3	P4	1.926484
P4	O6	1.604647
P4	O5	1.639977
P4	N7	1.629956
O5	C11	1.365022
O6	C14	1.429440
N7	H19	1.011300
N7	C8	1.466057
C8	C10	1.519847
C8	H18	1.091368
C8	C9	1.521270
C9	H20	1.089917
C9	H22	1.089598
C9	H21	1.091601
C10	H25	1.089724
C10	H23	1.091662
C10	H24	1.090072
C11	C12	1.390784
C11	C13	1.385788
C12	C15	1.384775
C13	H26	1.081278
C13	C16	1.384895
C14	H28	1.090687
C14	H27	1.090078
C14	H29	1.086537
C15	H30	1.081140
C15	C17	1.385166
C16	H31	1.080979
C16	C17	1.385121

Solvation input


CPCM Dielectric	-0.01972714Eh
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	-2254.84702957	Eh
Nuclear Repulsion	1838.88098257	Eh
Electronic Energy	-4093.72801214	Eh
One Electron Energy	-6762.94728220	Eh
Two Electron Energy	2669.21927007	Eh
Potential Energy	-4504.30925484	Eh
Kinetic Energy	2249.46222527	Eh
Virial Ratio	2.00239382
Dispersion correction	-0.016926014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.87187	32.39366	-1.47821
y	3.57243	-2.78239	0.79004
z	-0.11960	-0.66846	-0.78806
μ [Debye]			4.70768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84702957	Eh
Final Single Point Energy	-2254.86395558
CPCM Dielectric	-0.01972714	Eh
Nuclear Repulsion	1838.88098257	Eh
Dispersion correction	-0.016926014	Eh

Report data

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