EPN_CONF1_gas

Title:	EPN_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384386
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF1_gas
S	1.052593	1.467573	-1.827896
P	1.263612	0.442734	-0.223740
O	0.116158	-0.671189	0.099882
O	1.213238	1.265270	1.159047
O	-6.054090	-1.295760	0.042809
O	-5.930024	0.841250	0.068362
N	-5.435203	-0.259455	0.057516
C	2.719726	-0.601487	-0.110891
C	-1.230045	-0.493572	0.079836
C	3.561959	-0.734444	-1.207658
C	3.016187	-1.257665	1.083018
C	1.756226	2.586172	1.266467
C	4.698738	-1.523201	-1.113302
C	4.151067	-2.045154	1.169752
C	-1.990786	-1.658444	0.056638
C	-1.851774	0.750369	0.095181
C	4.991906	-2.178252	0.072384
C	-3.981461	-0.343463	0.066465
C	-3.368622	-1.587442	0.053379
C	-3.232467	0.821069	0.085800
C	3.268478	2.600619	1.229512
H	3.327411	-0.216012	-2.128613
H	2.368863	-1.153546	1.944056
H	1.346935	3.213364	0.470400
H	1.386320	2.964340	2.218985
H	5.354334	-1.624897	-1.967536
H	4.381519	-2.556040	2.095013
H	-1.492576	-2.618039	0.041309
H	-1.281973	1.667097	0.104111
H	5.878971	-2.793550	0.145074
H	-3.958439	-2.491859	0.036180
H	-3.718685	1.785233	0.093831
H	3.625464	3.613244	1.419079
H	3.694973	1.944755	1.987962
H	3.651631	2.295483	0.255427

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	P2	1.915239
P2	O4	1.609721
P2	O3	1.631627
P2	C8	1.795383
O3	C9	1.358018
O4	C12	1.432186
O5	N7	1.207131
O6	N7	1.206862
N7	C18	1.456195
C8	C10	1.389220
C8	C11	1.394230
C9	C15	1.391471
C9	C16	1.390745
C10	H22	1.082563
C10	C13	1.386833
C11	C14	1.384057
C11	H23	1.082246
C12	H24	1.092983
C12	H25	1.089556
C12	C21	1.512772
C13	H26	1.081602
C13	C17	1.385962
C14	H27	1.081767
C14	C17	1.388864
C15	C19	1.379668
C15	H28	1.081328
C16	H29	1.079418
C16	C20	1.382534
C17	H30	1.082017
C18	C19	1.386804
C18	C20	1.384738
C19	H31	1.079884
C20	H32	1.079854
C21	H35	1.090301
C21	H33	1.090314
C21	H34	1.089634

Total SCF energy

	Value	Units
Total Energy	-1637.20075397	Eh
Nuclear Repulsion	1941.34632343	Eh
Electronic Energy	-3578.54707740	Eh
One Electron Energy	-6104.02507163	Eh
Two Electron Energy	2525.47799423	Eh
Potential Energy	-3269.34297473	Eh
Kinetic Energy	1632.14222076	Eh
Virial Ratio	2.00309932
Dispersion correction	-0.017081839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.64977	-18.72467	2.92510
y	3.51833	-3.76850	-0.25017
z	6.65279	-5.72590	0.92689
μ [Debye]			7.82523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20075397	Eh
Final Single Point Energy	-1637.21783581
Nuclear Repulsion	1941.34632343	Eh
Dispersion correction	-0.017081839	Eh

Report data

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