pyrimisulfan_CONF4_gas

Title:	pyrimisulfan_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429237
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_CONF4_gas
S	-0.344390	-1.472967	-0.022573
F	-1.520916	-3.359989	1.309499
F	-0.798446	-3.902275	-0.677072
O	0.844781	0.973107	2.739626
O	-3.534508	-0.948978	-0.821184
O	0.941012	-1.940653	0.451948
O	-0.512809	-0.857461	-1.318650
O	4.446531	-0.802460	0.320658
O	1.969872	1.394197	-2.940137
N	-1.004549	-0.501644	1.158329
N	2.649325	0.489416	0.912980
N	1.396278	1.604794	-0.739913
C	-0.678072	1.914463	1.130018
C	-1.497287	0.806889	0.892004
C	0.751160	1.779302	1.595808
C	-2.826004	0.983595	0.502307
C	-1.190999	3.187401	0.933056
C	-3.299988	2.273556	0.293491
C	-3.767867	-0.177225	0.327680
C	-2.492052	3.375556	0.501952
C	1.656271	1.250971	0.497407
C	-1.428105	-2.955945	0.033196
C	3.451342	-0.004058	-0.023690
C	2.201075	1.108574	-1.671407
C	3.278794	0.288216	-1.367491
C	-3.631289	-0.242622	-2.030836
C	4.529346	-1.232447	1.668222
C	0.776691	2.096665	-3.255680
H	1.111823	2.794678	1.825038
H	-0.556872	4.044805	1.120946
H	-0.428398	-0.527894	1.997067
H	-4.329468	2.411069	-0.015109
H	-4.797674	0.207313	0.327227
H	-3.677986	-0.860660	1.174827
H	-2.876871	4.374302	0.346128
H	-2.409356	-2.740676	-0.383298
H	1.701924	0.521901	2.666999
H	3.915773	-0.130822	-2.131747
H	-3.470002	-0.956177	-2.836464
H	-4.624011	0.207578	-2.157090
H	-2.879054	0.546191	-2.116743
H	4.710684	-0.401217	2.351069
H	5.372464	-1.917280	1.706824
H	3.623458	-1.755869	1.975620
H	-0.103941	1.567672	-2.891676
H	0.750108	2.153287	-4.340958
H	0.775957	3.103953	-2.838155

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	1.447812
S1	N10	1.665475
S1	C22	1.837600
S1	O7	1.444655
F2	C22	1.341944
F3	C22	1.340333
O4	H37	0.971368
O4	C15	1.402510
O5	C26	1.404124
O5	C19	1.403548
O8	C23	1.321523
O8	C27	1.416925
O9	C24	1.320875
O9	C28	1.420109
N10	H31	1.017900
N10	C14	1.423369
N11	C23	1.328194
N11	C21	1.318644
N12	C24	1.327258
N12	C21	1.312916
C13	C17	1.386456
C13	C14	1.398029
C13	C15	1.509282
C14	C16	1.395915
C15	H29	1.101641
C15	C21	1.518171
C16	C18	1.390059
C16	C19	1.505026
C17	C20	1.383471
C17	H30	1.082849
C18	C20	1.382252
C18	H32	1.083500
C19	H33	1.099260
C19	H34	1.092163
C20	H35	1.081601
C22	H36	1.087502
C23	C25	1.386001
C24	C25	1.388103
C25	H38	1.079547
C26	H39	1.088214
C26	H40	1.097323
C26	H41	1.093373
C27	H42	1.090920
C27	H43	1.086892
C27	H44	1.090457
C28	H47	1.090393
C28	H46	1.087079
C28	H45	1.089883

Total SCF energy

	Value	Units
Total Energy	-1834.75982485	Eh
Nuclear Repulsion	3293.84305600	Eh
Electronic Energy	-5128.60288085	Eh
One Electron Energy	-9073.73802957	Eh
Two Electron Energy	3945.13514872	Eh
Potential Energy	-3663.06803865	Eh
Kinetic Energy	1828.30821380	Eh
Virial Ratio	2.00352873
Dispersion correction	-0.032056238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.28177	4.53246	-0.74931
y	19.04702	-17.80571	1.24132
z	-4.59489	4.56622	-0.02867
μ [Debye]			3.68618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.75982485	Eh
Final Single Point Energy	-1834.79188109
Nuclear Repulsion	3293.843056	Eh
Dispersion correction	-0.032056238	Eh

Report data

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