dithiopyr_CONF38_gas

Title:	dithiopyr_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378535
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F5NO2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
dithiopyr_CONF38_gas
S	2.858987	1.247673	-1.842306
S	-3.509126	0.431768	1.331595
F	3.294441	-1.722464	-0.723256
F	2.864416	-2.003475	1.370967
F	2.154269	-3.425730	-0.076277
F	-2.035521	-3.535848	-0.559124
F	-3.324026	-1.817251	-0.936015
O	3.061231	1.053765	0.773331
O	-3.023856	1.285150	-1.110649
N	-0.019857	-2.035503	0.021780
C	-0.601325	2.928334	1.036512
C	-0.163410	2.243811	-0.270481
C	-0.107624	0.741815	-0.195446
C	1.107074	0.054142	-0.145895
C	-1.279485	-0.025918	-0.141261
C	-0.699445	4.430372	0.797134
C	0.337498	2.617691	2.194979
C	1.087723	-1.332066	-0.006380
C	-1.177783	-1.412281	-0.069697
C	2.411371	0.800170	-0.201010
C	-2.621724	0.645263	-0.182161
C	2.363496	-2.139560	0.142287
C	-2.388647	-2.327384	-0.094008
C	4.430620	2.075867	-1.525269
C	-5.074631	1.215735	0.899947
H	0.812095	2.640249	-0.554457
H	-0.841731	2.532110	-1.074474
H	-1.597903	2.568453	1.307484
H	0.271198	4.849190	0.522150
H	-1.035978	4.948127	1.695805
H	-1.401902	4.665106	-0.003781
H	-0.012251	3.101693	3.107370
H	0.405486	1.549221	2.401319
H	1.348413	2.977420	1.997237
H	-2.843317	-2.449508	0.891902
H	5.144012	1.387987	-1.077920
H	4.297421	2.937092	-0.875334
H	4.808215	2.407806	-2.489976
H	-4.927425	2.263631	0.651619
H	-5.542219	0.702542	0.063437
H	-5.715757	1.139378	1.775171

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	C20	1.759111
S1	C24	1.804563
S2	C25	1.803255
S2	C21	1.767631
F3	C22	1.337831
F4	C22	1.333827
F5	C22	1.321279
F6	C23	1.342168
F7	C23	1.357993
O8	C20	1.198319
O9	C21	1.197186
N10	C18	1.312383
N10	C19	1.318168
C11	C16	1.524155
C11	H28	1.093667
C11	C12	1.539017
C11	C17	1.523133
C12	C13	1.504903
C12	H27	1.090706
C12	H26	1.090603
C13	C14	1.396725
C13	C15	1.402001
C14	C18	1.393345
C14	C20	1.503591
C15	C19	1.391929
C15	C21	1.501254
C16	H30	1.090383
C16	H31	1.090876
C16	H29	1.092324
C17	H33	1.090333
C17	H32	1.090431
C17	H34	1.091080
C18	C22	1.517150
C19	C23	1.517958
C23	H35	1.092546
C24	H36	1.087303
C24	H38	1.087852
C24	H37	1.087137
C25	H39	1.086933
C25	H41	1.087607
C25	H40	1.087085

Total SCF energy

	Value	Units
Total Energy	-2082.23923789	Eh
Nuclear Repulsion	2832.61640078	Eh
Electronic Energy	-4914.85563867	Eh
One Electron Energy	-8505.42811378	Eh
Two Electron Energy	3590.57247511	Eh
Potential Energy	-4158.38229624	Eh
Kinetic Energy	2076.14305835	Eh
Virial Ratio	2.00293630
Dispersion correction	-0.024013042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.13075	8.53635	-0.59440
y	47.67588	-45.95413	1.72175
z	8.78366	-8.41041	0.37325
μ [Debye]			4.72600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.23923789	Eh
Final Single Point Energy	-2082.26325093
Nuclear Repulsion	2832.61640078	Eh
Dispersion correction	-0.024013042	Eh

Report data

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