pyrimisulfan_CONF56_octanol

Title:	pyrimisulfan_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429229
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_CONF56_octanol
S	-1.591927	-0.427998	-2.159396
F	-1.390700	-2.988781	-1.867161
F	-2.780859	-2.308835	-3.403423
O	1.419292	3.171878	-0.575039
O	-2.899782	-1.682047	1.012018
O	-0.532375	-0.515831	-3.148999
O	-2.678239	0.521601	-2.304252
O	4.866933	1.374370	2.076312
O	2.533418	-2.409978	0.739577
N	-0.948396	-0.285197	-0.666665
N	2.955265	1.586343	0.832670
N	1.764887	-0.328948	0.165360
C	-0.357662	1.824665	0.373060
C	-1.273387	0.777457	0.223646
C	0.932530	1.874024	-0.438918
C	-2.441095	0.733558	0.990177
C	-0.625508	2.835540	1.287272
C	-2.685536	1.768555	1.885081
C	-3.443574	-0.391913	0.905327
C	-1.791271	2.815223	2.032839
C	1.961296	0.976999	0.226757
C	-2.352410	-2.095055	-2.147319
C	3.852662	0.816293	1.443366
C	2.665790	-1.097717	0.770301
C	3.758224	-0.566714	1.443139
C	-2.211023	-1.917076	2.215669
C	4.968521	2.796100	2.100704
C	1.416838	-2.977193	0.057693
H	0.741088	1.475288	-1.441048
H	0.072392	3.652122	1.412067
H	0.021496	-0.620810	-0.585077
H	-3.585595	1.742610	2.487297
H	-3.977774	-0.357548	-0.047377
H	-4.199474	-0.231540	1.685599
H	-1.996384	3.608482	2.739742
H	-3.177410	-2.176847	-1.441431
H	2.144935	3.281992	0.058770
H	4.488921	-1.193764	1.934462
H	-1.951938	-2.975167	2.245210
H	-1.286328	-1.335880	2.297959
H	-2.828722	-1.691877	3.093706
H	4.108043	3.253674	2.589459
H	5.077801	3.211089	1.098267
H	5.864106	3.015397	2.676463
H	0.475609	-2.706276	0.538166
H	1.549247	-4.054134	0.124140
H	1.396458	-2.684232	-0.992132

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	O6	1.452473
S1	C22	1.832364
S1	N10	1.631800
S1	O7	1.450102
F2	C22	1.342431
F3	C22	1.344272
O4	H37	0.969741
O4	C15	1.392800
O5	C19	1.404115
O5	C26	1.406557
O8	C27	1.425563
O8	C23	1.319400
O9	C24	1.319278
O9	C28	1.425991
N10	C14	1.423905
N10	H31	1.029555
N11	C21	1.313927
N11	C23	1.330882
N12	C21	1.322060
N12	C24	1.329882
C13	C15	1.525234
C13	C17	1.389026
C13	C14	1.399115
C14	C16	1.397512
C15	C21	1.518597
C15	H29	1.095402
C16	C19	1.509586
C16	C18	1.389900
C17	C20	1.383939
C17	H30	1.081409
C18	C20	1.384578
C18	H32	1.083256
C19	H33	1.092793
C19	H34	1.098148
C20	H35	1.082147
C22	H36	1.088849
C23	C25	1.386228
C24	C25	1.388556
C25	H38	1.080976
C26	H40	1.095272
C26	H39	1.089750
C26	H41	1.096912
C27	H43	1.090430
C27	H44	1.087043
C27	H42	1.090265
C28	H45	1.090946
C28	H46	1.087083
C28	H47	1.090126

Solvation input


CPCM Dielectric	-0.03754690Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1834.78528601	Eh
Nuclear Repulsion	3188.81729244	Eh
Electronic Energy	-5023.60257846	Eh
One Electron Energy	-8862.75531562	Eh
Two Electron Energy	3839.15273716	Eh
Potential Energy	-3662.97948549	Eh
Kinetic Energy	1828.19419947	Eh
Virial Ratio	2.00360524
Dispersion correction	-0.029831845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.82771	-5.84782	0.97989
y	7.64034	-8.02449	-0.38416
z	24.83967	-21.05854	3.78113
μ [Debye]			9.97627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.78528601	Eh
Final Single Point Energy	-1834.81511786
CPCM Dielectric	-0.0375469	Eh
Nuclear Repulsion	3188.81729244	Eh
Dispersion correction	-0.029831845	Eh

Report data

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