Pyraclofos_CONF545_gas

Title:	Pyraclofos_CONF545_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393700
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF545_gas
Cl	-6.326135	-2.557225	-0.204733
S	2.965905	1.144338	-1.594390
P	2.905003	0.586326	0.392196
O	1.841479	1.636439	1.027552
O	4.250109	1.168244	1.006698
O	2.615502	-0.837322	0.658236
N	-1.515576	0.779305	0.496638
N	-1.605059	2.102296	0.399637
C	3.315191	-0.463977	-2.410315
C	2.128428	-0.981445	-3.207728
C	0.508520	1.494769	0.790784
C	-2.657999	-0.019082	0.326741
C	-0.250952	0.355408	0.744064
C	-0.384278	2.556182	0.569988
C	0.921911	-1.350924	-2.360399
C	4.676091	0.775715	2.323992
C	-3.910892	0.500781	0.626411
C	-2.540722	-1.319866	-0.145262
C	-5.039762	-0.279836	0.458467
C	-3.669820	-2.105914	-0.300366
C	5.599019	-0.419352	2.267394
C	-4.916096	-1.582836	0.000677
H	3.621595	-1.185418	-1.654264
H	4.170304	-0.280612	-3.060233
H	1.843630	-0.244336	-3.962066
H	2.476311	-1.860309	-3.759162
H	0.009738	-0.677576	0.893422
H	0.139663	-1.790784	-2.979003
H	0.502087	-0.472996	-1.869781
H	1.189317	-2.069941	-1.585406
H	-0.172791	3.612906	0.532261
H	3.816318	0.570741	2.966823
H	5.186629	1.647415	2.732313
H	-3.998101	1.516477	0.984299
H	-1.575412	-1.723907	-0.420738
H	-6.014828	0.124600	0.691189
H	-3.577590	-3.117341	-0.670168
H	6.459854	-0.222672	1.629138
H	5.969234	-0.642682	3.268614
H	5.080509	-1.301345	1.894994

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.726220
S2	P3	2.064367
S2	C9	1.836957
P3	O4	1.624038
P3	O5	1.589198
P3	O6	1.476943
O4	C11	1.361216
O5	C16	1.439029
N7	C12	1.404072
N7	N8	1.329557
N7	C13	1.356533
N8	C14	1.313521
C9	H24	1.089603
C9	H23	1.089024
C9	C10	1.520542
C10	C15	1.519923
C10	H26	1.094305
C10	H25	1.092458
C11	C13	1.370082
C11	C14	1.404435
C12	C17	1.389173
C12	C18	1.388733
C13	H27	1.075789
C14	H31	1.078339
C15	H30	1.090461
C15	H29	1.089824
C15	H28	1.089981
C16	H33	1.089604
C16	H32	1.092912
C16	C21	1.511021
C17	H34	1.080429
C17	C19	1.382720
C18	H35	1.082109
C18	C20	1.384482
C19	C22	1.386605
C19	H36	1.080963
C20	H37	1.080854
C20	C22	1.384717
C21	H39	1.090586
C21	H40	1.088782
C21	H38	1.089537

Total SCF energy

	Value	Units
Total Energy	-2079.45089882	Eh
Nuclear Repulsion	2278.12655313	Eh
Electronic Energy	-4357.57745194	Eh
One Electron Energy	-7386.98241422	Eh
Two Electron Energy	3029.40496228	Eh
Potential Energy	-4153.03749297	Eh
Kinetic Energy	2073.58659415	Eh
Virial Ratio	2.00282810
Dispersion correction	-0.019957703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.21010	-28.11997	1.09012
y	-4.44043	4.16196	-0.27846
z	-4.13175	4.11705	-0.01470
μ [Debye]			2.86009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45089882	Eh
Final Single Point Energy	-2079.47085652
Nuclear Repulsion	2278.12655313	Eh
Dispersion correction	-0.019957703	Eh

Report data

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