vernolate_CONF205_gas

Title:	vernolate_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365639
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_CONF205_gas
S	-0.913229	-1.289232	-0.494935
O	-0.924261	1.323338	-0.879117
N	1.133850	0.406387	-0.679513
C	1.967206	-0.782007	-0.616666
C	1.762736	1.714869	-0.838951
C	2.335789	-1.235175	0.790290
C	1.529700	2.708345	0.295813
C	-0.217993	0.355762	-0.715854
C	3.127571	-2.534003	0.766921
C	1.924929	2.199849	1.671738
C	-2.675491	-0.875095	-0.504590
C	-3.186754	-0.359005	0.830883
C	-4.678105	-0.056816	0.779506
H	2.877283	-0.576637	-1.185834
H	1.476438	-1.599840	-1.150737
H	1.431623	2.164278	-1.778847
H	2.834442	1.531233	-0.935915
H	2.916435	-0.454197	1.285890
H	1.423438	-1.365979	1.376326
H	2.114814	3.600534	0.053319
H	0.486529	3.021853	0.299324
H	4.047942	-2.433797	0.188674
H	3.407412	-2.842883	1.773402
H	2.546743	-3.344594	0.324239
H	1.324192	1.340760	1.970875
H	2.974910	1.901414	1.707512
H	1.780498	2.974366	2.425023
H	-3.177035	-1.806704	-0.777299
H	-2.859046	-0.157997	-1.304749
H	-2.980661	-1.099106	1.607419
H	-2.636882	0.543350	1.100789
H	-5.259504	-0.943588	0.521047
H	-5.038653	0.302327	1.743247
H	-4.900129	0.712083	0.038519

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	1.810296
S1	C8	1.799490
O2	C8	1.208997
N3	C8	1.353279
N3	C5	1.460494
N3	C4	1.452829
C4	H14	1.092872
C4	H15	1.093131
C4	C6	1.523397
C5	H16	1.093165
C5	C7	1.526103
C5	H17	1.091640
C6	H18	1.092106
C6	C9	1.521321
C6	H19	1.092214
C7	C10	1.519192
C7	H20	1.094149
C7	H21	1.089268
C9	H24	1.091048
C9	H23	1.089368
C9	H22	1.091556
C10	H26	1.092155
C10	H27	1.090034
C10	H25	1.090138
C11	H29	1.090035
C11	H28	1.092617
C11	C12	1.520272
C12	C13	1.522526
C12	H30	1.092352
C12	H31	1.090620
C13	H33	1.089851
C13	H34	1.090670
C13	H32	1.091417

Total SCF energy

	Value	Units
Total Energy	-921.97746825	Eh
Nuclear Repulsion	982.11905936	Eh
Electronic Energy	-1904.09652760	Eh
One Electron Energy	-3209.93422453	Eh
Two Electron Energy	1305.83769693	Eh
Potential Energy	-1840.75676378	Eh
Kinetic Energy	918.77929554	Eh
Virial Ratio	2.00348089
Dispersion correction	-0.014190108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.57740	-3.87095	0.70645
y	1.37107	-1.69106	-0.31999
z	8.75999	-8.55213	0.20786
μ [Debye]			2.04084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97746825	Eh
Final Single Point Energy	-921.99165835
Nuclear Repulsion	982.11905936	Eh
Dispersion correction	-0.014190108	Eh

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