vernolate_CONF151_water

Title:	vernolate_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365564
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF151_water
S	-1.076930	-0.641729	-1.105344
O	-0.869796	1.123138	0.844357
N	1.102256	0.351647	0.043052
C	1.839937	-0.553764	-0.829969
C	1.855249	1.241413	0.925897
C	1.992924	-1.965891	-0.277328
C	1.933582	2.680480	0.430370
C	-0.237867	0.406909	0.080730
C	2.782430	-2.040225	1.020237
C	2.614469	2.829108	-0.921067
C	-2.802550	-0.374106	-0.625265
C	-3.233689	-1.189459	0.582941
C	-4.694600	-0.937112	0.924917
H	2.824335	-0.114468	-0.992472
H	1.372684	-0.581729	-1.817107
H	2.861407	0.831892	1.011701
H	1.425936	1.211268	1.928308
H	1.006976	-2.415235	-0.139209
H	2.494912	-2.559288	-1.045437
H	0.933710	3.117537	0.394413
H	2.486863	3.248340	1.182622
H	2.286144	-1.510286	1.834144
H	2.902667	-3.076242	1.338656
H	3.780868	-1.613950	0.905627
H	3.635771	2.443980	-0.898290
H	2.077128	2.300187	-1.709688
H	2.665868	3.878162	-1.215171
H	-3.374568	-0.670757	-1.506350
H	-2.973321	0.692565	-0.480978
H	-3.078290	-2.250060	0.372651
H	-2.605625	-0.945001	1.441676
H	-5.346147	-1.167438	0.079998
H	-5.012940	-1.555452	1.764629
H	-4.864034	0.105480	1.199292

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	C8	1.791770
S1	C11	1.811039
O2	C8	1.222884
N3	C8	1.341791
N3	C4	1.458118
N3	C5	1.462223
C4	C6	1.524113
C4	H14	1.090150
C4	H15	1.092497
C5	H17	1.090892
C5	H16	1.089690
C5	C7	1.524007
C6	H19	1.092750
C6	C9	1.520697
C6	H18	1.092282
C7	H21	1.092917
C7	C10	1.520552
C7	H20	1.091813
C9	H24	1.091661
C9	H23	1.090495
C9	H22	1.090679
C10	H25	1.091742
C10	H27	1.090712
C10	H26	1.091062
C11	H29	1.089848
C11	C12	1.520014
C11	H28	1.091566
C12	C13	1.521475
C12	H31	1.091627
C12	H30	1.092358
C13	H33	1.090321
C13	H32	1.091536
C13	H34	1.091324

Solvation input


CPCM Dielectric	-0.02016236Eh
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	-921.98358102	Eh
Nuclear Repulsion	982.11306833	Eh
Electronic Energy	-1904.09664935	Eh
One Electron Energy	-3210.29093715	Eh
Two Electron Energy	1306.19428780	Eh
Potential Energy	-1840.73983324	Eh
Kinetic Energy	918.75625222	Eh
Virial Ratio	2.00351271
Dispersion correction	-0.014252660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45946	-4.28024	1.17922
y	-0.83084	0.12128	-0.70956
z	3.65169	-4.19039	-0.53870
μ [Debye]			3.75657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98358102	Eh
Final Single Point Energy	-921.99783368
CPCM Dielectric	-0.02016236	Eh
Nuclear Repulsion	982.11306833	Eh
Dispersion correction	-0.014252660	Eh

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