vernolate_CONF206_water

Title:	vernolate_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365547
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_CONF206_water
S	-1.188948	-0.685531	0.007228
O	-0.736151	1.862007	0.472537
N	1.054981	0.496408	0.775593
C	1.660497	-0.818577	0.617897
C	1.923881	1.595426	1.184038
C	2.055772	-1.190648	-0.807217
C	2.872728	2.092119	0.101227
C	-0.223469	0.752173	0.449592
C	2.624743	-2.599434	-0.858439
C	2.178085	2.593562	-1.154615
C	-2.819911	0.072467	-0.250115
C	-3.811491	-1.003228	-0.667535
C	-4.079996	-2.049659	0.403376
H	0.992436	-1.580759	1.030309
H	2.544720	-0.838014	1.256662
H	2.501448	1.249991	2.043098
H	1.304218	2.416964	1.537851
H	1.188434	-1.119617	-1.466932
H	2.793107	-0.479118	-1.183200
H	3.461705	2.899043	0.544215
H	3.588710	1.307427	-0.155293
H	1.893511	-3.336488	-0.521273
H	2.919319	-2.868941	-1.872556
H	3.507077	-2.696345	-0.223044
H	2.906414	2.963597	-1.877193
H	1.608999	1.803599	-1.648189
H	1.490678	3.411391	-0.933757
H	-2.737347	0.834240	-1.024089
H	-3.146221	0.551460	0.673167
H	-4.743627	-0.490819	-0.914944
H	-3.475715	-1.482489	-1.590180
H	-4.407331	-1.583270	1.334255
H	-4.862336	-2.738880	0.085173
H	-3.194669	-2.646441	0.628417

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	1.787408
S1	C11	1.816818
O2	C8	1.222743
N3	C8	1.343922
N3	C4	1.456263
N3	C5	1.459334
C4	H15	1.090985
C4	C6	1.525001
C4	H14	1.094217
C5	H16	1.091280
C5	C7	1.522989
C5	H17	1.088159
C6	H19	1.091467
C6	C9	1.520207
C6	H18	1.092037
C7	H21	1.092783
C7	H20	1.092821
C7	C10	1.520235
C9	H22	1.091618
C9	H23	1.089882
C9	H24	1.091619
C10	H27	1.090940
C10	H25	1.090646
C10	H26	1.091566
C11	H28	1.089105
C11	H29	1.090120
C11	C12	1.521378
C12	C13	1.521172
C12	H31	1.092571
C12	H30	1.092086
C13	H34	1.091144
C13	H32	1.091422
C13	H33	1.090108

Solvation input


CPCM Dielectric	-0.02116118Eh
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	-921.98332178	Eh
Nuclear Repulsion	981.61430591	Eh
Electronic Energy	-1903.59762769	Eh
One Electron Energy	-3209.25372023	Eh
Two Electron Energy	1305.65609254	Eh
Potential Energy	-1840.74787755	Eh
Kinetic Energy	918.76455577	Eh
Virial Ratio	2.00350336
Dispersion correction	-0.014006765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81654	-4.81260	1.00394
y	-4.45150	3.38121	-1.07029
z	-4.24911	4.23722	-0.01189
μ [Debye]			3.73010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98332178	Eh
Final Single Point Energy	-921.99732854
CPCM Dielectric	-0.02116118	Eh
Nuclear Repulsion	981.61430591	Eh
Dispersion correction	-0.014006765	Eh

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