prothiocarb_CONF40_octanol

Title:	prothiocarb_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397825
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18N2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
prothiocarb_CONF40_octanol
S	-2.147796	0.462478	1.017482
O	-1.529882	-1.753100	-0.309232
N	2.661420	0.880703	0.027614
N	0.144473	-0.770355	0.860503
C	1.755573	-1.206970	-0.985700
C	1.980475	0.295046	-1.112751
C	1.214167	-1.622253	0.379780
C	4.027984	0.424089	0.147463
C	2.601562	2.324704	-0.014923
C	-1.112100	-0.863213	0.406246
C	-3.703656	0.117943	0.151969
C	-3.709606	0.562531	-1.296034
H	1.060508	-1.509140	-1.772681
H	2.677269	-1.765240	-1.168948
H	1.007588	0.785911	-1.204415
H	2.511452	0.499234	-2.058382
H	2.003513	-1.581750	1.129129
H	0.867791	-2.655297	0.351269
H	4.072811	-0.659607	0.261649
H	4.489619	0.859025	1.035706
H	4.654674	0.692236	-0.718234
H	3.053672	2.747443	0.884198
H	1.562675	2.657912	-0.047772
H	3.119708	2.762225	-0.883000
H	0.438807	0.080683	1.317221
H	-3.931550	-0.942770	0.253860
H	-4.457598	0.659663	0.725317
H	-3.507924	1.629817	-1.385332
H	-2.970223	0.025191	-1.888235
H	-4.690096	0.370312	-1.735908

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	C11	1.813427
S1	C10	1.789897
O2	C10	1.215874
N3	C9	1.445867
N3	C8	1.445807
N3	C6	1.451590
N4	C7	1.449507
N4	H25	1.009698
N4	C10	1.339383
C5	C7	1.526472
C5	C6	1.524065
C5	H14	1.093055
C5	H13	1.092594
C6	H16	1.103561
C6	H15	1.093554
C7	H17	1.089143
C7	H18	1.089940
C8	H21	1.101850
C8	H19	1.090617
C8	H20	1.091445
C9	H24	1.101571
C9	H23	1.091509
C9	H22	1.091572
C11	H27	1.091154
C11	C12	1.514730
C11	H26	1.089692
C12	H28	1.089839
C12	H30	1.091695
C12	H29	1.089093

Solvation input


CPCM Dielectric	-0.01700557Eh
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	-898.70850653	Eh
Nuclear Repulsion	861.42198329	Eh
Electronic Energy	-1760.13048982	Eh
One Electron Energy	-2939.42077166	Eh
Two Electron Energy	1179.29028184	Eh
Potential Energy	-1794.37268973	Eh
Kinetic Energy	895.66418320	Eh
Virial Ratio	2.00339896
Dispersion correction	-0.012013123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.74728	-10.70837	1.03891
y	4.91479	-3.97931	0.93548
z	-6.97175	7.00843	0.03668
μ [Debye]			3.55470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-898.70850653	Eh
Final Single Point Energy	-898.72051966
CPCM Dielectric	-0.01700557	Eh
Nuclear Repulsion	861.42198329	Eh
Dispersion correction	-0.012013123	Eh

Report data

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