benfuresate_CONF1_gas

Title:	benfuresate_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369021
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
benfuresate_CONF1_gas
S	-2.647378	0.713116	0.047638
O	3.442292	-1.298181	-0.529221
O	-1.766388	-0.406936	0.854198
O	-2.714839	1.893530	0.873892
O	-2.169085	0.791530	-1.311695
C	2.977110	1.000537	-0.045588
C	1.774683	0.109572	0.135119
C	4.076805	-0.079922	-0.134582
C	2.135693	-1.182870	-0.216166
C	3.214963	1.959489	1.113234
C	2.847435	1.771089	-1.363283
C	0.477184	0.405279	0.488716
C	1.216433	-2.213851	-0.237364
C	-0.455102	-0.626298	0.466484
C	-0.098876	-1.911762	0.097239
C	-4.221553	-0.134089	0.099984
C	-4.247341	-1.399738	-0.734465
H	4.854238	0.157659	-0.861919
H	4.550645	-0.231542	0.842205
H	4.145823	2.513630	0.978170
H	2.411067	2.693293	1.185209
H	3.269539	1.431137	2.065352
H	1.986786	2.440497	-1.337613
H	3.737874	2.375632	-1.549162
H	2.712936	1.096422	-2.209336
H	0.188221	1.407445	0.782361
H	1.503340	-3.219566	-0.511762
H	-0.850161	-2.690438	0.086344
H	-4.445000	-0.318139	1.151298
H	-4.938769	0.604124	-0.264516
H	-3.557181	-2.148402	-0.350511
H	-5.248340	-1.828449	-0.709680
H	-3.994484	-1.196748	-1.772878

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	C16	1.788442
S1	O5	1.443156
S1	O4	1.442437
S1	O3	1.637437
O2	C8	1.429161
O2	C9	1.348518
O3	C14	1.384887
C6	C8	1.544228
C6	C7	1.507416
C6	C11	1.531955
C6	C10	1.522837
C7	C9	1.387132
C7	C12	1.376945
C8	H19	1.096187
C8	H18	1.090810
C9	C13	1.381452
C10	H20	1.091703
C10	H22	1.090258
C10	H21	1.090824
C11	H25	1.090445
C11	H24	1.092202
C11	H23	1.090634
C12	H26	1.083542
C12	C14	1.390612
C13	H27	1.081237
C13	C15	1.390415
C14	C15	1.384072
C15	H28	1.082074
C16	H29	1.090442
C16	H30	1.091887
C16	C17	1.516192
C17	H33	1.087862
C17	H32	1.089223
C17	H31	1.088228

Total SCF energy

	Value	Units
Total Energy	-1166.08235434	Eh
Nuclear Repulsion	1433.47513039	Eh
Electronic Energy	-2599.55748473	Eh
One Electron Energy	-4443.64151935	Eh
Two Electron Energy	1844.08403462	Eh
Potential Energy	-2327.97560505	Eh
Kinetic Energy	1161.89325070	Eh
Virial Ratio	2.00360541
Dispersion correction	-0.015860905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74783	-6.89929	-0.15147
y	2.06829	-2.68133	-0.61305
z	-1.93053	2.06692	0.13639
μ [Debye]			1.64211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08235434	Eh
Final Single Point Energy	-1166.09821525
Nuclear Repulsion	1433.47513039	Eh
Dispersion correction	-0.015860905	Eh

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