pyrimisulfan_CONF58_gas

Title:	pyrimisulfan_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429233
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_CONF58_gas
S	-1.583209	-0.144032	-2.140055
F	-1.176485	-2.701300	-2.167134
F	-2.673308	-1.977838	-3.580539
O	1.255674	3.316068	-0.008418
O	-3.021183	-1.819207	0.716761
O	-0.504455	-0.011409	-3.095085
O	-2.734253	0.729446	-2.138441
O	4.982583	1.308264	1.983241
O	2.707735	-2.332966	0.217291
N	-0.958493	-0.201563	-0.616841
N	2.957737	1.607581	0.958258
N	1.796175	-0.236904	0.081867
C	-0.432616	1.753793	0.713582
C	-1.321784	0.720325	0.400632
C	0.832831	1.997116	-0.106389
C	-2.505318	0.556544	1.126295
C	-0.725478	2.607946	1.767923
C	-2.770446	1.434271	2.168700
C	-3.525627	-0.515800	0.825614
C	-1.890649	2.450894	2.494772
C	1.935594	1.051864	0.342257
C	-2.212065	-1.856585	-2.328639
C	3.936649	0.800541	1.358100
C	2.780596	-1.041158	0.470333
C	3.903658	-0.566377	1.135219
C	-2.351047	-2.270671	1.861172
C	5.033165	2.709993	2.197457
C	1.586554	-2.824824	-0.505047
H	0.616102	1.766301	-1.157350
H	-0.051556	3.420684	1.996738
H	0.033716	-0.461106	-0.596547
H	-3.682409	1.310907	2.740435
H	-4.027594	-0.297678	-0.119386
H	-4.298511	-0.473880	1.606652
H	-2.116201	3.123475	3.311491
H	-2.991329	-2.075653	-1.600809
H	2.095908	3.308399	0.471284
H	4.703462	-1.220441	1.448118
H	-2.974126	-2.189308	2.760927
H	-2.109697	-3.321551	1.706863
H	-1.420484	-1.723593	2.048336
H	4.199780	3.056970	2.809175
H	5.034025	3.263105	1.257486
H	5.966489	2.892577	2.722601
H	1.488758	-2.342395	-1.477964
H	0.658994	-2.695362	0.054328
H	1.771423	-3.885880	-0.647903

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	O7	1.444946
S1	O6	1.446852
S1	N10	1.647350
S1	C22	1.834083
F2	C22	1.346125
F3	C22	1.339665
O4	H37	0.967557
O4	C15	1.388535
O5	C19	1.401850
O5	C26	1.400921
O8	C27	1.418905
O8	C23	1.320061
O9	C24	1.318373
O9	C28	1.421529
N10	C14	1.420250
N10	H31	1.025794
N11	C21	1.316455
N11	C23	1.330209
N12	C21	1.322181
N12	C24	1.329216
C13	C15	1.527388
C13	C14	1.398790
C13	C17	1.388157
C14	C16	1.397914
C15	C21	1.520155
C15	H29	1.097618
C16	C18	1.388274
C16	C19	1.510418
C17	C20	1.382244
C17	H30	1.080310
C18	H32	1.083409
C18	C20	1.383433
C19	H33	1.092050
C19	H34	1.099603
C20	H35	1.081790
C22	H36	1.088568
C23	C25	1.385362
C24	C25	1.388798
C25	H38	1.079533
C26	H41	1.095569
C26	H40	1.089224
C26	H39	1.097455
C27	H43	1.090632
C27	H44	1.086373
C27	H42	1.090469
C28	H45	1.090353
C28	H47	1.086473
C28	H46	1.090884

Total SCF energy

	Value	Units
Total Energy	-1834.76229988	Eh
Nuclear Repulsion	3188.06194995	Eh
Electronic Energy	-5022.82424984	Eh
One Electron Energy	-8860.80315458	Eh
Two Electron Energy	3837.97890474	Eh
Potential Energy	-3663.04947133	Eh
Kinetic Energy	1828.28717144	Eh
Virial Ratio	2.00354164
Dispersion correction	-0.029748466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.29640	-5.17067	1.12573
y	4.67516	-5.24246	-0.56730
z	24.35015	-21.81843	2.53171
μ [Debye]			7.18868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.76229988	Eh
Final Single Point Energy	-1834.79204835
Nuclear Repulsion	3188.06194995	Eh
Dispersion correction	-0.029748466	Eh

Report data

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