thiophanate_CONF161_water

Title:	thiophanate_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396480
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_CONF161_water
S	0.227855	-0.946797	-2.497580
S	-3.367996	-1.870251	-0.402937
O	2.563167	2.709683	-0.588278
O	-2.115134	2.662631	0.185806
O	2.732296	0.950920	0.796477
O	-0.425133	1.360557	0.889744
N	1.559757	-1.272706	-0.228373
N	-1.019275	-1.258339	0.728057
N	1.794742	0.769329	-1.291768
N	-2.444624	0.483787	0.243418
C	0.912895	-2.502564	0.045852
C	-0.395456	-2.503012	0.542717
C	1.601059	-3.694388	-0.107663
C	-0.997583	-3.707209	0.879330
C	0.989931	-4.896505	0.216727
C	-0.306735	-4.898127	0.708089
C	1.234522	-0.489217	-1.260309
C	-2.196128	-0.876474	0.218703
C	2.394224	1.446928	-0.256472
C	-1.557464	1.506865	0.476495
C	3.188137	3.577560	0.379821
C	-1.330261	3.862375	0.356243
C	3.323489	4.937694	-0.251348
C	-1.274780	4.314434	1.794671
H	2.613365	-3.676970	-0.489031
H	-1.997373	-3.713391	1.286352
H	2.189258	-0.902075	0.477501
H	-0.401769	-0.501120	1.011548
H	1.528125	-5.825890	0.089648
H	-0.784925	-5.830985	0.975270
H	1.532008	1.315397	-2.102369
H	-3.357241	0.742334	-0.109363
H	4.164452	3.173889	0.651858
H	2.567803	3.619952	1.276363
H	-1.843943	4.597950	-0.258951
H	-0.332304	3.713879	-0.059940
H	3.795231	5.610592	0.463988
H	3.949538	4.908025	-1.143008
H	2.353445	5.358547	-0.515684
H	-0.762027	5.275854	1.834826
H	-2.273624	4.454114	2.207377
H	-0.726246	3.620405	2.429711

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	1.659397
S2	C18	1.657499
O3	C19	1.316506
O3	C21	1.442572
O4	C20	1.315785
O4	C22	1.443766
O5	C19	1.212031
O6	C20	1.214230
N7	C11	1.416397
N7	C17	1.335861
N7	H27	1.015823
N8	H28	1.017380
N8	C18	1.338001
N8	C12	1.404533
N9	H31	1.012074
N9	C17	1.377960
N9	C19	1.374902
N10	H32	1.012013
N10	C18	1.382994
N10	C20	1.374069
C11	C13	1.384767
C11	C12	1.399520
C12	C14	1.387788
C13	H25	1.081900
C13	C15	1.387008
C14	H26	1.079484
C14	C16	1.387400
C15	H29	1.081461
C15	C16	1.386644
C16	H30	1.081793
C21	C23	1.505543
C21	H34	1.091054
C21	H33	1.090938
C22	H36	1.091411
C22	H35	1.087843
C22	C24	1.508811
C23	H37	1.089513
C23	H38	1.089897
C23	H39	1.089943
C24	H40	1.090347
C24	H41	1.089737
C24	H42	1.088964

Solvation input


CPCM Dielectric	-0.04644637Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.85581497	Eh
Nuclear Repulsion	2523.63896091	Eh
Electronic Energy	-4384.49477588	Eh
One Electron Energy	-7572.37085806	Eh
Two Electron Energy	3187.87608217	Eh
Potential Energy	-3715.94895251	Eh
Kinetic Energy	1855.09313754	Eh
Virial Ratio	2.00310641
Dispersion correction	-0.024325497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61838	-8.50851	2.10988
y	24.80961	-21.30617	3.50344
z	8.86653	-7.22134	1.64519
μ [Debye]			11.20478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.85581497	Eh
Final Single Point Energy	-1860.88014047
CPCM Dielectric	-0.04644637	Eh
Nuclear Repulsion	2523.63896091	Eh
Dispersion correction	-0.024325497	Eh

Report data

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