pyrimisulfan_CONF55_water

Title:	pyrimisulfan_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429226
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H19F2N3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pyrimisulfan_CONF55_water
S	-1.603720	-0.346530	-2.136908
F	-1.500373	-2.899749	-1.682851
F	-2.625640	-2.284094	-3.443836
O	1.345478	3.277309	-0.402362
O	-2.897984	-1.746524	0.848159
O	-0.546756	-0.436845	-3.131134
O	-2.675535	0.622882	-2.274996
O	4.880259	1.292049	2.071128
O	2.641601	-2.372183	0.310404
N	-0.937371	-0.218612	-0.659194
N	2.938397	1.602232	0.887419
N	1.795196	-0.260355	0.015801
C	-0.382320	1.826646	0.506415
C	-1.284876	0.777985	0.294312
C	0.885174	1.958475	-0.331850
C	-2.443895	0.664283	1.066293
C	-0.648093	2.761309	1.499062
C	-2.688698	1.627655	2.038342
C	-3.445978	-0.453348	0.906306
C	-1.802892	2.668841	2.256853
C	1.952816	1.036017	0.226385
C	-2.388793	-2.009341	-2.150398
C	3.869678	0.789638	1.382674
C	2.734100	-1.067161	0.500650
C	3.826932	-0.584149	1.204247
C	-2.129459	-2.096933	1.975985
C	4.915955	2.693991	2.329709
C	1.489463	-2.893637	-0.350167
H	0.668335	1.634604	-1.354486
H	0.043201	3.573177	1.679481
H	0.045183	-0.527664	-0.610496
H	-3.580944	1.544277	2.646460
H	-4.021133	-0.320427	-0.013733
H	-4.164368	-0.381887	1.732830
H	-2.006285	3.401089	3.026736
H	-3.314943	-2.037602	-1.580722
H	2.001683	3.398486	0.299070
H	4.590143	-1.239379	1.599096
H	-1.864439	-3.148905	1.878650
H	-1.204731	-1.516279	2.055098
H	-2.691614	-1.967038	2.907925
H	4.040344	3.021645	2.889700
H	4.995950	3.273150	1.410406
H	5.805107	2.857176	2.932327
H	0.588687	-2.725189	0.240967
H	1.660160	-3.962909	-0.439387
H	1.366424	-2.468786	-1.346295

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N10	1.626045
S1	O7	1.451763
S1	C22	1.838875
S1	O6	1.453897
F2	C22	1.341908
F3	C22	1.343342
O4	H37	0.968140
O4	C15	1.398633
O5	C26	1.409045
O5	C19	1.405697
O8	C27	1.426036
O8	C23	1.321991
O9	C24	1.322056
O9	C28	1.426776
N10	C14	1.422371
N10	H31	1.031163
N11	C21	1.314890
N11	C23	1.331492
N12	C21	1.322789
N12	C24	1.329494
C13	C15	1.525322
C13	C14	1.399745
C13	C17	1.389093
C14	C16	1.397214
C15	C21	1.517371
C15	H29	1.094393
C16	C18	1.390285
C16	C19	1.509591
C17	C20	1.384326
C17	H30	1.081466
C18	H32	1.082988
C18	C20	1.384365
C19	H34	1.097421
C19	H33	1.093134
C20	H35	1.081793
C22	H36	1.087696
C23	C25	1.385985
C24	C25	1.386590
C25	H38	1.080612
C26	H40	1.094778
C26	H39	1.089199
C26	H41	1.096085
C27	H43	1.089469
C27	H44	1.086448
C27	H42	1.089790
C28	H45	1.090510
C28	H46	1.086481
C28	H47	1.089912

Solvation input


CPCM Dielectric	-0.04556903Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1834.78204509	Eh
Nuclear Repulsion	3197.70398842	Eh
Electronic Energy	-5032.48603351	Eh
One Electron Energy	-8880.67505062	Eh
Two Electron Energy	3848.18901711	Eh
Potential Energy	-3662.96361950	Eh
Kinetic Energy	1828.18157441	Eh
Virial Ratio	2.00361040
Dispersion correction	-0.030162327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.71095	-5.87286	0.83809
y	6.65714	-7.16378	-0.50663
z	24.38398	-20.40033	3.98365
μ [Debye]			10.42712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.78204509	Eh
Final Single Point Energy	-1834.81220742
CPCM Dielectric	-0.04556903	Eh
Nuclear Repulsion	3197.70398842	Eh
Dispersion correction	-0.030162327	Eh

Report data

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