thiophanate_CONF21_octanol

Title:	thiophanate_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396513
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF21_octanol
S	0.253287	-0.426727	2.362597
S	-3.357394	-2.041867	0.927789
O	2.891321	2.787923	0.056117
O	-2.555414	2.470596	-0.249137
O	2.966250	0.847932	-1.079831
O	-0.839764	1.235527	-1.007830
N	1.507952	-1.091388	0.116021
N	-1.173163	-1.382118	-0.480753
N	1.849604	1.051561	0.912117
N	-2.696819	0.284895	-0.050409
C	0.930872	-2.381805	0.072897
C	-0.424668	-2.541284	-0.237487
C	1.737629	-3.493321	0.260072
C	-0.952553	-3.820835	-0.345932
C	1.202152	-4.768401	0.162057
C	-0.142399	-4.927070	-0.137645
C	1.246250	-0.178659	1.056341
C	-2.334123	-1.041782	0.089901
C	2.605256	1.516394	-0.136434
C	-1.927410	1.337994	-0.480039
C	3.711664	3.463586	-0.916239
C	-1.898019	3.702457	-0.604741
C	2.912177	3.935919	-2.105583
C	-0.851317	4.105788	0.406239
H	2.785001	-3.352337	0.494973
H	-1.991487	-3.952266	-0.607839
H	2.192194	-0.857565	-0.598032
H	-0.660269	-0.616319	-0.912931
H	1.834626	-5.632003	0.318424
H	-0.566568	-5.918480	-0.226931
H	1.626480	1.709992	1.647094
H	-3.591830	0.511976	0.363443
H	4.540234	2.821149	-1.216392
H	4.125694	4.309240	-0.370102
H	-2.706063	4.431217	-0.632275
H	-1.481267	3.626601	-1.610190
H	2.521053	3.110040	-2.699042
H	2.081057	4.572259	-1.799858
H	3.562870	4.527770	-2.750580
H	-1.267208	4.150874	1.413272
H	0.006807	3.434742	0.411472
H	-0.486817	5.102293	0.153400

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	C17	1.659463
S2	C18	1.658104
O3	C19	1.317458
O3	C21	1.440472
O4	C22	1.440869
O4	C20	1.315482
O5	C19	1.211262
O6	C20	1.213275
N7	H27	1.016234
N7	C11	1.414234
N7	C17	1.336325
N8	H28	1.017981
N8	C12	1.401103
N8	C18	1.337648
N9	C19	1.373513
N9	C17	1.377780
N9	H31	1.011685
N10	H32	1.011872
N10	C18	1.382500
N10	C20	1.373168
C11	C13	1.386131
C11	C12	1.399736
C12	C14	1.388407
C13	H25	1.082609
C13	C15	1.386424
C14	H26	1.079469
C14	C16	1.386899
C15	H29	1.081796
C15	C16	1.386656
C16	H30	1.082028
C21	H33	1.090571
C21	H34	1.088493
C21	C23	1.508913
C22	H36	1.091038
C22	H35	1.088478
C22	C24	1.510080
C23	H39	1.090738
C23	H38	1.090485
C23	H37	1.089609
C24	H42	1.090784
C24	H40	1.090465
C24	H41	1.089361

Solvation input


CPCM Dielectric	-0.03835513Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.86348176	Eh
Nuclear Repulsion	2525.02799096	Eh
Electronic Energy	-4385.89147272	Eh
One Electron Energy	-7575.28817174	Eh
Two Electron Energy	3189.39669902	Eh
Potential Energy	-3715.96561183	Eh
Kinetic Energy	1855.10213007	Eh
Virial Ratio	2.00310568
Dispersion correction	-0.024455838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.18091	-9.09271	2.08820
y	21.55186	-18.41925	3.13261
z	-9.68703	7.76038	-1.92665
μ [Debye]			10.74967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86348176	Eh
Final Single Point Energy	-1860.8879376
CPCM Dielectric	-0.03835513	Eh
Nuclear Repulsion	2525.02799096	Eh
Dispersion correction	-0.024455838	Eh

Report data

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