Temephos_CONF680_gas

Title:	Temephos_CONF680_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392634
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF680_gas
S	-0.432154	-2.802955	-1.024366
S	-4.582667	2.867125	0.799787
S	6.161663	-0.076916	-2.396963
P	-5.539930	1.248423	1.151334
P	5.738212	0.631881	-0.675798
O	-4.735413	0.050684	1.872948
O	4.722856	-0.219071	0.251761
O	-6.225107	0.559403	-0.123933
O	-6.736242	1.307991	2.197537
O	6.950040	0.814839	0.342692
O	5.041676	2.063196	-0.614990
C	-1.656238	-1.885577	-0.135438
C	1.076948	-1.972690	-0.631559
C	-3.714223	-0.574550	1.189290
C	3.521894	-0.765067	-0.100990
C	-1.407741	-0.701414	0.547587
C	1.594604	-1.018368	-1.497180
C	-2.949387	-2.405887	-0.148141
C	1.797260	-2.318564	0.507356
C	-2.436114	-0.044796	1.207175
C	2.811545	-0.406503	-1.238491
C	-3.977744	-1.752142	0.506853
C	3.013536	-1.717958	0.773723
C	-5.770199	0.766551	-1.457084
C	-7.710699	2.337677	2.086309
C	7.940951	-0.196266	0.493313
C	5.496631	3.136834	-1.431207
H	-0.413077	-0.278092	0.569392
H	1.042061	-0.747920	-2.386729
H	-3.157635	-3.331711	-0.670221
H	1.404041	-3.065269	1.184030
H	-2.242882	0.878931	1.735201
H	3.190421	0.329019	-1.933333
H	-4.978732	-2.162587	0.501537
H	3.576998	-1.986732	1.657056
H	-6.582630	0.469219	-2.115810
H	-4.894064	0.152881	-1.668513
H	-5.520771	1.812850	-1.634918
H	-8.326852	2.202783	1.195788
H	-8.343070	2.267294	2.967430
H	-7.244097	3.323248	2.052765
H	8.339663	-0.506814	-0.473310
H	8.738474	0.232981	1.094184
H	7.534734	-1.066796	1.010425
H	4.747044	3.920911	-1.363381
H	6.450783	3.522674	-1.070580
H	5.604704	2.825652	-2.471099

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	C12	1.769225
S1	C13	1.766643
S2	P4	1.913148
S3	P5	1.908956
P4	O8	1.603285
P4	O9	1.590362
P4	O6	1.613243
P5	O7	1.617230
P5	O10	1.593525
P5	O11	1.592960
O6	C14	1.378816
O7	C15	1.365597
O8	C24	1.423778
O9	C25	1.422038
O10	C26	1.423701
O11	C27	1.423339
C12	C18	1.393958
C12	C16	1.389430
C13	C17	1.388524
C13	C19	1.391260
C14	C20	1.383662
C14	C22	1.386321
C15	C23	1.389803
C15	C21	1.388190
C16	H28	1.081219
C16	C20	1.386995
C17	C21	1.386450
C17	H29	1.081547
C18	H30	1.083090
C18	C22	1.383444
C19	C23	1.382391
C19	H31	1.081701
C20	H32	1.081398
C21	H33	1.080437
C22	H34	1.081883
C23	H35	1.081668
C24	H36	1.087369
C24	H38	1.090221
C24	H37	1.090369
C25	H39	1.091269
C25	H41	1.090960
C25	H40	1.086840
C26	H43	1.086896
C26	H44	1.090981
C26	H42	1.090766
C27	H46	1.090564
C27	H47	1.090821
C27	H45	1.086857

Total SCF energy

	Value	Units
Total Energy	-2950.70972822	Eh
Nuclear Repulsion	3265.76070430	Eh
Electronic Energy	-6216.47043252	Eh
One Electron Energy	-10561.77231997	Eh
Two Electron Energy	4345.30188745	Eh
Potential Energy	-5893.34322205	Eh
Kinetic Energy	2942.63349383	Eh
Virial Ratio	2.00274456
Dispersion correction	-0.023295366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14808	1.46135	0.31328
y	5.70539	-5.34602	0.35937
z	-1.98852	1.94445	-0.04407
μ [Debye]			1.21696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70972822	Eh
Final Single Point Energy	-2950.73302359
Nuclear Repulsion	3265.7607043	Eh
Dispersion correction	-0.023295366	Eh

Report data

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