thiophanate_CONF75_octanol

Title:	thiophanate_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396494
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_CONF75_octanol
S	0.267187	-0.899852	-2.480078
S	-3.450961	-2.073289	-0.262482
O	2.517745	2.890335	-0.709103
O	-2.533714	2.556250	0.144071
O	2.705513	1.194509	0.753973
O	-0.683982	1.416540	0.713394
N	1.529316	-1.070227	-0.152035
N	-1.077269	-1.240127	0.672713
N	1.731293	0.924608	-1.304823
N	-2.667301	0.362121	0.246236
C	0.971376	-2.340638	0.128225
C	-0.358928	-2.436777	0.556487
C	1.763111	-3.473344	0.045385
C	-0.875320	-3.681023	0.893750
C	1.238104	-4.715318	0.369961
C	-0.079204	-4.812715	0.790700
C	1.220000	-0.352117	-1.236226
C	-2.316758	-0.976433	0.247934
C	2.354740	1.643985	-0.314106
C	-1.854920	1.458927	0.397122
C	3.258550	3.784216	0.144193
C	-1.850668	3.821796	0.242814
C	4.749478	3.588919	0.009477
C	-1.734501	4.302038	1.668572
H	2.789588	-3.377052	-0.284386
H	-1.891281	-3.765930	1.247524
H	2.158220	-0.662409	0.533640
H	-0.515783	-0.420940	0.897650
H	1.857053	-5.599408	0.295793
H	-0.495345	-5.775699	1.056188
H	1.484966	1.422795	-2.150239
H	-3.623768	0.536190	-0.034525
H	2.927063	3.674921	1.177512
H	2.967567	4.776264	-0.195972
H	-2.469859	4.499116	-0.342183
H	-0.875649	3.756437	-0.242641
H	5.075420	3.711805	-1.023729
H	5.258993	4.343980	0.609564
H	5.075315	2.611676	0.364582
H	-2.710423	4.355458	2.151692
H	-1.079479	3.671822	2.269065
H	-1.312198	5.307827	1.664265

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	1.659830
S2	C18	1.658323
O3	C19	1.317567
O3	C21	1.440809
O4	C20	1.314882
O4	C22	1.441495
O5	C19	1.210728
O6	C20	1.213639
N7	C11	1.415552
N7	C17	1.336723
N7	H27	1.015867
N8	C18	1.336527
N8	C12	1.400533
N8	H28	1.018298
N9	H31	1.011729
N9	C17	1.377009
N9	C19	1.373939
N10	H32	1.011907
N10	C18	1.383694
N10	C20	1.373213
C11	C13	1.384460
C11	C12	1.400843
C12	C14	1.388724
C13	H25	1.082440
C13	C15	1.386896
C14	C16	1.387497
C14	H26	1.079139
C15	H29	1.081764
C15	C16	1.386293
C16	H30	1.082125
C21	C23	1.509687
C21	H33	1.090677
C21	H34	1.088367
C22	H36	1.091146
C22	H35	1.088293
C22	C24	1.508944
C23	H39	1.089621
C23	H38	1.090792
C23	H37	1.090346
C24	H42	1.090857
C24	H40	1.090267
C24	H41	1.089412

Solvation input


CPCM Dielectric	-0.03841723Eh
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	-1860.86384782	Eh
Nuclear Repulsion	2502.80911132	Eh
Electronic Energy	-4363.67295914	Eh
One Electron Energy	-7530.84737960	Eh
Two Electron Energy	3167.17442046	Eh
Potential Energy	-3715.96315168	Eh
Kinetic Energy	1855.09930387	Eh
Virial Ratio	2.00310740
Dispersion correction	-0.023247245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.11142	-11.07600	2.03541
y	22.19641	-18.70093	3.49548
z	8.75763	-7.27799	1.47964
μ [Debye]			10.94763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86384782	Eh
Final Single Point Energy	-1860.88709506
CPCM Dielectric	-0.03841723	Eh
Nuclear Repulsion	2502.80911132	Eh
Dispersion correction	-0.023247245	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License